Details of the Drug

General Information of Drug (ID: DMYH36T)

Drug Name

PMID17942791C3

Synonyms

NSC1011; 5335-97-7; NSC-1011; AC1Q5TXO; AC1L570I; GTPL8556; CTK4J7742; DTXSID60277170; AKOS028111231; NCI60_000032; J3.527.038H

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

370.4

Logarithm of the Partition Coefficient (xlogp)

4.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C23H18N2O3
IUPAC Name: 4-[[(8-hydroxyquinolin-7-yl)-phenylmethyl]amino]benzoic acid
Canonical SMILES: C1=CC=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC4=CC=C(C=C4)C(=O)O
InChI: InChI=1S/C23H18N2O3/c26-22-19(13-10-16-7-4-14-24-21(16)22)20(15-5-2-1-3-6-15)25-18-11-8-17(9-12-18)23(27)28/h1-14,20,25-26H,(H,27,28)
InChIKey: PSCFZETTYRDCRM-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Ras converting CAAX endopeptidase 1 (RCE1)	TT2AP5B	FACE2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Small-molecule inhibitors of the Rce1p CaaX protease. J Biomol Screen. 2007 Oct;12(7):983-93.