CompoundList
Sign in
Screening compounds

Zelavespib

Also known as PU-H 71, 9H-Purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)-, 8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine

CAS 873436-91-0Formula C18H21IN6O2SMolar mass 512.38 g/mol
5 suppliers listed
Get quotes Compare 5 suppliers
Zelavespib chemical structure, C18H21IN6O2S, CAS 873436-91-0
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
873436-91-0
Formula
C18H21IN6O2S
Molar mass
512.38 g/mol
HS code
293499
Category
Screening compounds

What is Zelavespib?

Plain description, key identifiers and synonyms

Zelavespib is a purine-based heat shock protein 90 (Hsp90) inhibitor with potential antineoplastic activity. Zelavespib specifically inhibits active Hsp90, thereby inhibiting its chaperone function and promoting the proteasomal degradation of oncogenic signaling proteins involved in tumor cell proliferation and survival. This may result in the inhibition of cellular proliferation in susceptible tumor cell populations. Hsp90, a molecular chaperone protein, is upregulated in a variety of tumor cell types.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CAS number
873436-91-0 CAS number cross-checked
Molecular formula
C18H21IN6O2S
UNII
06IVK87M04
InChIKey
SUPVGFZUWFMATN-UHFFFAOYSA-N
InChI
InChI=1S/C18H21IN6O2S/c1-10(2)21-4-3-5-25-17-15(16(20)22-8-23-17)24-18(25)28-14-7-13-12(6-11(14)19)26-9-27-13/h6-8,10,21H,3-5,9H2,1-2H3,(H2,20,22,23)
SMILES (canonical and isomeric)
CC(C)NCCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N

Synonyms

  • PU-H 71
  • 9H-Purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)-N-(1-methylethyl)-
  • 8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(propan-2-yl)amino]propyl}-9H-purin-6-amine
  • 8-((6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl)-9-(3-((propan-2-yl)amino)propyl)-9H-purin-6-amine
  • Hsp90 Inhibitor PU-H71
  • 6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)thio]-n-(1-methylethyl)-9h-purine-9-propanamine
  • 8-((6-Iodobenzo[d][1,3]dioxol-5-yl)thio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
  • 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
  • PU-H71, d6
  • PU H71
  • 8-(6-Iodobenzo[d][1,3]dioxol-5-ylthio)-9-(3-(isopropylamino)propyl)-9H-purin-6-amine
  • 8-[(6-Iodo-1,3-Benzodioxol-5-Yl)thio]-9-[3-(Isopropylamino)propyl]-9h-Purin-6-Amine
  • 2fwz
  • Zelavespib (PU-H71)
  • PU-H71 XHBr
  • CAS# 873436-91-0
  • 873436-91-0(free)
  • PU-H71 Trifluoroacetic AcidDiscontinued
  • PU-H71, PU H71, PU-H 71, NSC 750424.
  • 9H-Purine-9-propanamine, 6-amino-8-((6-iodo-1,3-benzodioxol-5-yl)thio)
  • 8-(6-iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropylamino-propyl)adenine
  • 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-[3-(isopropylamino)propyl]purin-6-amine
  • 8-(6-Iodo-benzo[1,3]dioxol-5-ylsulfanyl)-9-(3-isopropyl-aminopropyl-d6)adenine (PU-H71-d6)
  • 8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]-9-{3-[(1-methylethyl)amino]propyl}-9H-purin-6-amine

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
512.38 g/molcalc.
Exact mass
512.0491 Dacalc.
LogP (octanol/water)
3.28calc.
Topological polar surface area
100.1 Ųcalc.
Hydrogen bond donors
2calc.
Hydrogen bond acceptors
8calc.
Rotatable bonds
7calc.
Heavy atoms
28calc.
Rings
4calc.
Aromatic rings
3calc.
Fraction sp3 carbons
0.39calc.
Formal charge
0calc.
Stereocentres
0calc.
Lipinski rule of five
Passes (1 violation)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, c1ncc2nc(Sc3ccc4c(c3)OCO4)[nH]c2n1

c1ncc2nc(Sc3ccc4c(c3)OCO4)[nH]c2n1

4 rings, 19 atoms.

15 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Zelavespib suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 5 suppliers
5 of 5 offers

Suppliers marked Unclaimed profile have not claimed their profile yet. They are not verified by CompoundList, their offers are price on request and details may have changed, so please confirm them with the supplier. Company representatives can claim a profile with a business email on the company's own website domain. Our team verifies each claim and sends the result by email.

Where suppliers are based

5 suppliers in 3 countries

Send one request to many suppliers

Choose up to 10 suppliers or let us match your request. Compare quotes side by side, free.

Choose suppliersPost a request

Zelavespib price

Indicative price range per kg from live supplier offers

No published prices right now

Suppliers quote this chemical on request. Send one free request and compare quotes side by side.

Get latest price

Uses and applications

What the substance is used for, by industry and function

Pharmacological actions

  • Antineoplastic Agents

Roles

  • antineoplastic agent
  • pharmaceutical

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Zelavespib is traded under.

HS 2934.99Indicative HS code

Nucleic acids and their salts, other heterocyclic compounds, not elsewhere classified in heading 2934

World exports in 2024
$26.7B
+15.0% vs 2023, imports $26.3B
2019 to 2024
Top exporters
  1. Ireland26.3%
  2. China15.7%
  3. Singapore10.3%
Top importers
  1. United States24.5%
  2. Germany23.1%
  3. Japan4.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Zelavespib is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Zelavespib, based on the data on this page

What is Zelavespib?

Zelavespib is a purine-based heat shock protein 90 (Hsp90) inhibitor with potential antineoplastic activity.

What is the CAS number of Zelavespib?

The CAS registry number of Zelavespib is 873436-91-0.

What is the molecular formula and weight of Zelavespib?

The molecular formula of Zelavespib is C18H21IN6O2S and its molar mass is 512.38 g/mol.

What is Zelavespib used for?

Known uses and roles of Zelavespib include building blocks in research and laboratory, screening compounds in research and laboratory, antineoplastic agent, pharmaceutical and antineoplastic agents.

Is Zelavespib hazardous?

No GHS hazard classification for Zelavespib is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Zelavespib?

Zelavespib is usually classified under HS code 293499 (Nucleic acids and their salts, whether or not chemically defined, other heterocyclic…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Zelavespib?

CompoundList lists 5 suppliers of Zelavespib in China, Canada and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Zelavespib?

Suppliers quote Zelavespib on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Zelavespib

Get quotes for Zelavespib

Post one free request with your grade, quantity and destination. Matching suppliers send quotes you can compare side by side.
Post a request Sell Zelavespib
Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
Embed this structure on your websiteShow code

Paste this code into your page to show the 2D structure of Zelavespib with a 3D view, its CAS number where known and a link back to this page. Free to use with the link kept.

<iframe src="https://www.compoundlist.com/embed/structure/zelavespib-873436-91-0" title="Zelavespib structure on CompoundList" width="360" height="420" style="border:1px solid #E7E2DA;border-radius:12px;max-width:100%" loading="lazy" referrerpolicy="strict-origin-when-cross-origin"></iframe>
Preview the embed

Explore more in Screening compounds or HS code 293499

5 suppliers
Free quotes, contact stays private
Get quotes