Details of the Drug

General Information of Drug (ID: DMV6018)

Drug Name

L-269,289

Synonyms

L-269289; AC1O6807; AE-641/30108011; [2-(2-{2-Aza-2-[4-(8-chloro(10H,11H-dibenzo[b,f]thiepin-10-yl))piperazinyl]vinyl}phenoxy)ethyl]dimethylamine; 2-[2-[(Z)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethyl-ethanamine; N-[4-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-1-piperazinyl]-N-{2-[2-(dimethylamino)ethoxy]benzylidene}amine

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

521.1

Logarithm of the Partition Coefficient (xlogp)

6.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C29H33ClN4OS
IUPAC Name: 2-[2-[(Z)-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
Canonical SMILES: CN(C)CCOC1=CC=CC=C1/C=N\\N2CCN(CC2)C3CC4=CC=CC=C4SC5=C3C=C(C=C5)Cl
InChI: InChI=1S/C29H33ClN4OS/c1-32(2)17-18-35-27-9-5-3-8-23(27)21-31-34-15-13-33(14-16-34)26-19-22-7-4-6-10-28(22)36-29-12-11-24(30)20-25(26)29/h3-12,20-21,26H,13-19H2,1-2H3/b31-21-
InChIKey: OKSZYIOFSXRHJB-YQYKVWLJSA-N

Cross-matching ID

PubChem CID: 6448387
TTD ID: D0Q5WB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Geranylgeranyl transferase I (GGTase-I)	TTX20QP	PGTB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Geranylgeranyltransferase I of Candida albicans: null mutants or enzyme inhibitors produce unexpected phenotypes. J Bacteriol. 2000 Feb;182(3):704-13.