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Screening compounds

Bocodepsin

Also known as Bocodepsin (USAN), Bocodepsina, Bocodepsine

CAS 1834513-65-3Formula C26H39N5O6S2Molar mass 581.76 g/mol
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Bocodepsin chemical structure, C26H39N5O6S2, CAS 1834513-65-3
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1834513-65-3
Formula
C26H39N5O6S2
Molar mass
581.76 g/mol
HS code
293499
Category
Screening compounds

What is Bocodepsin?

Plain description, key identifiers and synonyms

Bocodepsin is an orally bioavailable inhibitor of the histone deacetylase (HDAC) subtypes 1 and 4, with potential antineoplastic activity. Upon administration,bocodepsin targets, binds to and inhibits the activity of HDAC1/4. This results in an accumulation of highly acetylated chromatin histones, the induction of chromatin remodeling and an altered pattern of gene expression. This consequently results in a selective transcription of tumor suppressor genes, tumor suppressor protein-mediated inhibition of tumor cell division and an induction of apoptosis in tumor cells that overexpress HDAC1/4. HDAC, which is upregulated in many tumor cell types, deacetylates chromatin histone proteins and plays a key role in transcriptional regulation and cell cycle progression.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] (2S)-2-amino-3-methylbutanethioate
CAS number
1834513-65-3
Molecular formula
C26H39N5O6S2
UNII
K5D067O1SW
InChIKey
YBLKKAYDPCHCJG-IQGTVIFDSA-N
InChI
InChI=1S/C26H39N5O6S2/c1-14(2)20(27)24(35)38-10-8-7-9-16-11-18(32)28-12-19-29-17(13-39-19)22(33)31-26(5,6)25(36)30-21(15(3)4)23(34)37-16/h7,9,13-16,20-21H,8,10-12,27H2,1-6H3,(H,28,32)(H,30,36)(H,31,33)/b9-7+/t16-,20+,21+/m1/s1
Canonical SMILES
CC(C)C(N)C(=O)SCCC=CC1CC(=O)NCc2nc(cs2)C(=O)NC(C)(C)C(=O)NC(C(C)C)C(=O)O1
Isomeric SMILES
CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCC2=NC(=CS2)C(=O)NC(C(=O)N1)(C)C)/C=C/CCSC(=O)[C@H](C(C)C)N

Synonyms

  • Bocodepsin (USAN)
  • Bocodepsina
  • Bocodepsine
  • L-Valine, S-L-valyl-(3S,4E)-3-hydroxy-7-mercapto-4-heptenonyl-2-(aminomethyl)-4-thiazolecarbonyl-2-methylalanyl-, (5-->2)-lactone

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
581.76 g/molcalc.
Exact mass
581.2342 Dacalc.
LogP (octanol/water)
1.91calc.
Topological polar surface area
169.6 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
7calc.
Heavy atoms
39calc.
Rings
2calc.
Aromatic rings
1calc.
Fraction sp3 carbons
0.62calc.
Formal charge
0calc.
Stereocentres
3calc.
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, O=C1CCOC(=O)CNC(=O)CNC(=O)c2csc(n2)CN1

O=C1CCOC(=O)CNC(=O)CNC(=O)c2csc(n2)CN1

2 rings, 22 atoms.

3 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.

Bocodepsin suppliers

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

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Bocodepsin 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.

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Uses and applications

What the substance is used for, by industry and function

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 Bocodepsin 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 Bocodepsin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

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

What is Bocodepsin?

Bocodepsin is an orally bioavailable inhibitor of the histone deacetylase (HDAC) subtypes 1 and 4, with potential antineoplastic activity. Upon administration,bocodepsin targets, binds to and inhibits the activity of HDAC1/4.

What is the CAS number of Bocodepsin?

The CAS registry number of Bocodepsin is 1834513-65-3.

What is the molecular formula and weight of Bocodepsin?

The molecular formula of Bocodepsin is C26H39N5O6S2 and its molar mass is 581.76 g/mol.

What is Bocodepsin used for?

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

Is Bocodepsin hazardous?

No GHS hazard classification for Bocodepsin 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 Bocodepsin?

Bocodepsin 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 Bocodepsin?

Post a free request on CompoundList and suppliers of Bocodepsin will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Bocodepsin?

Suppliers quote Bocodepsin 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 Bocodepsin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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