Details of the Drug

General Information of Drug (ID: DM1WGUT)

Drug Name

Epothilone D

Synonyms

Epothilone D; Desoxyepothilone b; (-)-Desoxyepothilone B; 189453-10-9; KOS-862; 12,13-Desoxyepothilone B; KOS 862; UNII-T0358E0YUF; (-)-Epothilone D; NSC-703147; T0358E0YUF; CHEBI:29579; 12,13-Deoxyepothilone B; NSC 703147; Epo D; EPD; (4S,7R,8S,9S,16S,Z)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-((E)-1-(2-methylthiazol-4-yl)prop-1-en-2-yl)oxacyclohexadec-13-ene-2,6-dione; (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-methyl-2-(2-methylthiazol-4-yl)vinyl]-1-oxacyclohexadec-13-ene-2,6-dione; dEpoB

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

491.7

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C27H41NO5S
IUPAC Name: (4S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione
Canonical SMILES: C[C@H]1CCC/C(=C\\C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)/C
InChI: InChI=1S/C27H41NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h11,13,15,17,19,22-23,25,29,31H,8-10,12,14H2,1-7H3/b16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1
InChIKey: XOZIUKBZLSUILX-GIQCAXHBSA-N

Cross-matching ID

PubChem CID: 447865
ChEBI ID: CHEBI:29579
CAS Number: 189453-10-9
DrugBank ID: DB01873
TTD ID: D0N4OZ
VARIDT ID: DR00814

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin beta (TUBB)	TTYFKSZ	NOUNIPROTAC	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800015773)
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.