Details of the Drug

General Information of Drug (ID: DMUL4VX)

Drug Name
SCH-44342
Synonyms SCH-44342; CHEMBL289404; SCH 44342; sch44342; SCHEMBL2732013; BDBM14454; 1-(4-pyridylacetyl)-4-(8-chloro-5,6-dihydro-11h-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)piperidine
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 429.9
Logarithm of the Partition Coefficient (xlogp) 5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C26H24ClN3O
IUPAC Name
1-[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-2-pyridin-4-ylethanone
Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCN(CC3)C(=O)CC4=CC=NC=C4)C5=C1C=CC=N5
InChI
InChI=1S/C26H24ClN3O/c27-22-5-6-23-21(17-22)4-3-20-2-1-11-29-26(20)25(23)19-9-14-30(15-10-19)24(31)16-18-7-12-28-13-8-18/h1-2,5-8,11-13,17H,3-4,9-10,14-16H2
InChIKey
KIFXOXSGYMUANJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9845545
ChEBI ID
CHEMBL289404
TTD ID
D0EY9P
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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 [1]
Farnesyl protein transferase (Ftase) TTXQKM3 FNTA_HUMAN ; FNTB_HUMAN Inhibitor [2]
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Molecular Expression Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ras farnesyltransferase: a new therapeutic target. J Med Chem. 1997 Sep 12;40(19):2971-90.
2 Tricyclic farnesyl protein transferase inhibitors: crystallographic and calorimetric studies of structure-activity relationships. J Med Chem. 1999 Jun 17;42(12):2125-35.