Details of the Drug

General Information of Drug (ID: DM1IO9X)

Drug Name

B-956

Synonyms

B-1086; B-957

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Terminated	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

464.7

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C24H36N2O3S2
IUPAC Name: (2S)-2-[[(2S,3E,5S,6E,8R)-8-amino-2-benzyl-5-propan-2-yl-9-sulfanylnona-3,6-dienoyl]amino]-4-methylsulfanylbutanoic acid
Canonical SMILES: CC(C)[C@@H](/C=C/[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)/C=C/[C@H](CS)N
InChI: InChI=1S/C24H36N2O3S2/c1-17(2)19(11-12-21(25)16-30)9-10-20(15-18-7-5-4-6-8-18)23(27)26-22(24(28)29)13-14-31-3/h4-12,17,19-22,30H,13-16,25H2,1-3H3,(H,26,27)(H,28,29)/b10-9+,12-11+/t19-,20+,21+,22-/m0/s1
InChIKey: IPRQDTJTDYDPBX-KPVQYLNHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
CAAX farnesyltransferase beta (FNTB)	TT7WZIJ	FNTB_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Inhibition of human tumor xenograft growth by treatment with the farnesyl transferase inhibitor B956. Cancer Res. 1995 Nov 15;55(22):5310-4.