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N-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-N-(5-cyano-3''-ethoxy-biphenyl-2-ylmethyl)-acetamide

ID: ALA435285

Chembl Id: CHEMBL435285

PubChem CID: 44394915

Max Phase: Preclinical

Molecular Formula: C30H27N5O2

Molecular Weight: 489.58

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOc1cccc(-c2cc(C#N)ccc2CN(Cc2cncn2Cc2ccc(C#N)cc2)C(C)=O)c1

Standard InChI:  InChI=1S/C30H27N5O2/c1-3-37-29-6-4-5-26(14-29)30-13-25(16-32)11-12-27(30)19-34(22(2)36)20-28-17-33-21-35(28)18-24-9-7-23(15-31)8-10-24/h4-14,17,21H,3,18-20H2,1-2H3

Standard InChI Key:  JRJRLAHKHIKIEQ-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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 489.58Molecular Weight (Monoisotopic): 489.2165AlogP: 5.29#Rotatable Bonds: 9
Polar Surface Area: 94.94Molecular Species: NEUTRALHBA: 6HBD:
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.11CX LogP: 4.17CX LogD: 4.16
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.32Np Likeness Score: -1.19

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]

Source