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6-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethoxymethyl]-3''-ethoxy-biphenyl-3-carbonitrile

ID: ALA184707

Chembl Id: CHEMBL184707

PubChem CID: 44394924

Max Phase: Preclinical

Molecular Formula: C28H24N4O2

Molecular Weight: 448.53

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1

Standard InChI:  InChI=1S/C28H24N4O2/c1-2-34-27-5-3-4-24(13-27)28-12-23(15-30)10-11-25(28)18-33-19-26-16-31-20-32(26)17-22-8-6-21(14-29)7-9-22/h3-13,16,20H,2,17-19H2,1H3

Standard InChI Key:  LOJYBMUXZXMFRE-UHFFFAOYSA-N

Associated Targets(Human)

FNTA Tclin Protein farnesyltransferase (3470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FNTA Tclin Geranylgeranyl transferase type I (851 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FNTA Tclin Protein farnesyl/geranylgeranyl transferase (143 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Fnta Protein farnesyltransferase (298 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Calculated Properties

Molecular Weight: 448.53Molecular Weight (Monoisotopic): 448.1899AlogP: 5.46#Rotatable Bonds: 9
Polar Surface Area: 83.86Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.99CX LogP: 4.88CX LogD: 4.87
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.34Np Likeness Score: -1.02

References

1. Lin NH, Wang L, Wang X, Wang GT, Cohen J, Gu WZ, Zhang H, Rosenberg SH, Sham HL..  (2004)  Synthesis and biological evaluation of 1-benzyl-5-(3-biphenyl-2-yl-propyl)-1H-imidazole as novel farnesyltransferase inhibitor.,  14  (20): [PMID:15380198] [10.1016/j.bmcl.2004.07.083]
2. Equbal T, Silakari O, Rambabu G, Ravikumar M..  (2007)  Pharmacophore mapping of diverse classes of farnesyltransferase inhibitors.,  17  (6): [PMID:17236767] [10.1016/j.bmcl.2006.12.087]

Source