Details of the Drug

General Information of Drug (ID: DM1XBKC)

Drug Name

L-731735

Synonyms

CHEMBL2052018; L-731735; SCHEMBL2723563

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

420.6

Logarithm of the Partition Coefficient (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

16

Hydrogen Bond Donor Count (hbonddonor)

7

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C19H40N4O4S
IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-2-amino-3-sulfanylpropyl]amino]-3-methylpentyl]amino]-3-methylpentanoyl]amino]-4-hydroxybutanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](CN[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCO)C(=O)O)NC[C@H](CS)N
InChI: InChI=1S/C19H40N4O4S/c1-5-12(3)16(21-9-14(20)11-28)10-22-17(13(4)6-2)18(25)23-15(7-8-24)19(26)27/h12-17,21-22,24,28H,5-11,20H2,1-4H3,(H,23,25)(H,26,27)/t12-,13-,14+,15-,16+,17-/m0/s1
InChIKey: LMTIEVNRUFAFPM-NYXISSTPSA-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	Inhibitor	[2]
Farnesyl protein transferase (Ftase)	TTXQKM3	FNTA_HUMAN ; FNTB_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Solid tumour/cancer

ICD Disease Classification

2A00-2F9Z

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Farnesyl protein transferase (Ftase)	DTT	FNTB; FNTA	5.43E-01	-0.1	-0.4

Molecular Expression Atlas (MEA)

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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 800002714)
2	Ras farnesyltransferase: a new therapeutic target. J Med Chem. 1997 Sep 12;40(19):2971-90.
3	N-Arylalkyl pseudopeptide inhibitors of farnesyltransferase. J Med Chem. 1998 Jul 2;41(14):2651-6.