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3-Benzo[1,3]dioxol-5-yl-4-[3-(4-cyano-benzyl)-3H-imidazol-4-ylmethoxymethyl]-benzonitrile ID: ALA364792
Chembl Id: CHEMBL364792
PubChem CID: 11705038
Max Phase: Preclinical
Molecular Formula: C27H20N4O3
Molecular Weight: 448.48
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)cc1
Standard InChI: InChI=1S/C27H20N4O3/c28-11-19-1-3-20(4-2-19)14-31-17-30-13-24(31)16-32-15-23-6-5-21(12-29)9-25(23)22-7-8-26-27(10-22)34-18-33-26/h1-10,13,17H,14-16,18H2
Standard InChI Key: RRLPKUJYAGTYEF-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 448.48Molecular Weight (Monoisotopic): 448.1535AlogP: 4.79#Rotatable Bonds: 7Polar Surface Area: 93.09Molecular Species: NEUTRALHBA: 7HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 5.99CX LogP: 4.31CX LogD: 4.29Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -0.66
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 ]