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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)

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

Calculated Properties

Molecular Weight: 448.48Molecular Weight (Monoisotopic): 448.1535AlogP: 4.79#Rotatable Bonds: 7
Polar 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: 4.29
Aromatic 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]

Source