Your company account is blocked and you cannot place orders. If you have questions, please contact your company administrator.

4-[3-(4-Ethynyl-phenyl)-1-hydroxy-1-(3-methyl-3H-imidazol-4-yl)-prop-2-ynyl]-2-naphthalen-1-yl-benzonitrile

ID: ALA24554

Chembl Id: CHEMBL24554

PubChem CID: 44459847

Max Phase: Preclinical

Molecular Formula: C32H21N3O

Molecular Weight: 463.54

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C#Cc1ccc(C#CC(O)(c2ccc(C#N)c(-c3cccc4ccccc34)c2)c2cncn2C)cc1

Standard InChI:  InChI=1S/C32H21N3O/c1-3-23-11-13-24(14-12-23)17-18-32(36,31-21-34-22-35(31)2)27-16-15-26(20-33)30(19-27)29-10-6-8-25-7-4-5-9-28(25)29/h1,4-16,19,21-22,36H,2H3

Standard InChI Key:  OAEIWTGUZXTPAT-UHFFFAOYSA-N

Associated Targets(Human)

FNTA Tclin Protein farnesyltransferase (3470 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PGGT1B Tchem Geranylgeranyl transferase type I beta subunit (110 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
FNTA Tclin Protein farnesyl/geranylgeranyl transferase (143 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: 463.54Molecular Weight (Monoisotopic): 463.1685AlogP: 5.38#Rotatable Bonds: 3
Polar Surface Area: 61.84Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.18CX Basic pKa: 5.87CX LogP: 5.64CX LogD: 5.63
Aromatic Rings: 5Heavy Atoms: 36QED Weighted: 0.37Np Likeness Score: -0.81

References

1. Lin NH, Wang L, Cohen J, Gu WZ, Frost D, Zhang H, Rosenberg S, Sham H..  (2003)  Synthesis and biological evaluation of 4-[3-biphenyl-2-yl-1-hydroxy-1-(3-methyl-3H-imidazol-4-yl)-prop-2-ynyl]-1-yl-benzonitrile as novel farnesyltransferase inhibitor.,  13  (7): [PMID:12657267] [10.1016/s0960-894x(03)00122-7]

Source