Details of the Drug

General Information of Drug (ID: DML4DSG)

Drug Name

5-((1H-imidazol-1-yl)methyl)-7,8-dihydroquinoline

Synonyms

CHEMBL53068; dihydroquinoline 44; BDBM10025; ZINC13808186; 5-(1H-imidazol-1-ylmethyl)-7,8-dihydroquinoline; 5-[(Imidazol-1-yl)methyl]-7,8-dihydroquinoline

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): 0

Molecular Weight (mw)

211.26

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C13H13N3
IUPAC Name: 5-(imidazol-1-ylmethyl)-7,8-dihydroquinoline
Canonical SMILES: C1CC2=C(C=CC=N2)C(=C1)CN3C=CN=C3
InChI: InChI=1S/C13H13N3/c1-3-11(9-16-8-7-14-10-16)12-4-2-6-15-13(12)5-1/h2-4,6-8,10H,1,5,9H2
InChIKey: DVAOHPCQHIOCSM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 10774864
TTD ID: D0Y0QI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.