ID: ALA426063

Max Phase: Preclinical

Molecular Formula: C29H27N5O

Molecular Weight: 461.57

Molecule Type: Small molecule

Associated Items:

Representations

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

Standard InChI:  InChI=1S/C29H27N5O/c1-3-35-28-6-4-5-25(14-28)29-13-24(16-31)11-12-26(29)19-33(2)20-27-17-32-21-34(27)18-23-9-7-22(15-30)8-10-23/h4-14,17,21H,3,18-20H2,1-2H3

Standard InChI Key:  DGTSSSGHGKXRIS-UHFFFAOYSA-N

Associated Targets(Human)

Protein farnesyltransferase 3470 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Geranylgeranyl transferase type I 851 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Protein farnesyl/geranylgeranyl transferase 143 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

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

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 461.57Molecular Weight (Monoisotopic): 461.2216AlogP: 5.37#Rotatable Bonds: 9
Polar Surface Area: 77.87Molecular Species: NEUTRALHBA: 6HBD: 0
#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 7.39CX LogP: 4.95CX LogD: 4.66
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.33Np Likeness Score: -1.27

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