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Bocodepsin (hydrochloride)

CAT: 0804-HY-156602ASize: 1 EachDry Ice: NoHazardous: No
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Description
Bocodepsin hydrochloride (OKI-179) is an orally active and selective HDAC inhibitor, with antitumor activity. Bocodepsin hydrochloride can be used for suppression on solid tumor and hematologic malignancies[1].
CAS Number
1834513-66-4
Product Name Alternative
OKI-179 (hydrochloride)
UNSPSC
12352005
Target
HDAC
Type
Reference compound
Related Pathways
Cell Cycle/DNA Damage; Epigenetics
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/bocodepsin-hydrochloride.html
Solubility
10 mM in DMSO
Smiles
O=C1C2=CSC(CNC(C[C@H](OC([C@@H](NC(C(C)(N1)C)=O)C(C)C)=O)/C=C/CCSC([C@@H](N)C(C)C)=O)=O)=N2.[H]Cl
Molecular Formula
C26H40ClN5O6S2
Molecular Weight
618.21
References & Citations
[1]Diamond JR, et al. Preclinical Development of the Class-I-Selective Histone Deacetylase Inhibitor OKI-179 for the Treatment of Solid Tumors. Mol Cancer Ther. 2022 Mar 1;21 (3) :397-406.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Bocodepsin (hydrochloride)
CAS Number1834513-66-4
PubChem CID129277420
IUPAC NameS-[(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;hydrochloride
Molecular FormulaC26H40ClN5O6S2
Molecular Weight618.2
Topological Polar Surface Area223
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count40
Formal Charge0
Complexity942
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.Cl
InChI
InChI=1S/C26H39N5O6S2.ClH/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);1H/b9-7+;/t16-,20+,21+;/m1./s1
InChIKey
BGDDCQFFBRHZTO-CVYLVPDPSA-N
Chemical Structure
2D Structure
2D structure of Bocodepsin (hydrochloride)
CAS: 1834513-66-4
CID: 129277420
Formula: C26H40ClN5O6S2
MW: 618.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.2
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass617.2108541
Monoisotopic Mass617.2108541
Topological Polar Surface Area223 Ų
Heavy Atom Count40
Formal Charge0
Complexity942
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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