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Bocodepsin

CAT: 0931-T79839-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T79839-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1834513-65-3
Target
HDAC
Related Pathways
Chromatin/Epigenetic, DNA Damage/DNA Repair
Bioactivity
Bocodepsin (OKI-179) is a selective, orally active inhibitor of histone deacetylases (HDAC) with demonstrated antitumor efficacy. It is indicated for the treatment of solid tumors and hematological malignancies [1].
Smiles
O=C1C=2N=C(SC2)CNC(=O)C[C@@H](/C=C/CCSC([C@H](C(C)C)N)=O)OC(=O)[C@H](C(C)C)NC(=O)C(C)(C)N1
Molecular Formula
C26H39N5O6S2
Molecular Weight
581.75
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Bocodepsin

Bocodepsin is a small molecule drug. Bocodepsin has a monoisotopic molecular weight of 581.23 Da.

CAS Number1834513-65-3
PubChem CID118551244
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
Molecular FormulaC26H39N5O6S2
Molecular Weight581.8
XLogP2.3
Topological Polar Surface Area223
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Heavy Atom Count39
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
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
InChIKey
YBLKKAYDPCHCJG-IQGTVIFDSA-N
Chemical Structure
2D Structure
2D structure of Bocodepsin
CAS: 1834513-65-3
CID: 118551244
Formula: C26H39N5O6S2
MW: 581.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight581.8
XLogP32.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass581.23417633
Monoisotopic Mass581.23417633
Topological Polar Surface Area223 Ų
Heavy Atom Count39
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 Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
GTR19230216-01Bocodepsin
MBS5821499Bocodepsin hydrochloride
HY-156602ABocodepsin (hydrochloride)

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