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3',5'-Dichloro-6-[3-(4-cyano-phenyl)-3-hydroxy-3-(3-methyl-3H-imidazol-4-yl)-prop-1-ynyl]-biphenyl-3-carbonitrile

ID: ALA23578

Chembl Id: CHEMBL23578

PubChem CID: 9956928

Max Phase: Preclinical

Molecular Formula: C27H16Cl2N4O

Molecular Weight: 483.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cncc1C(O)(C#Cc1ccc(C#N)cc1-c1cc(Cl)cc(Cl)c1)c1ccc(C#N)cc1

Standard InChI:  InChI=1S/C27H16Cl2N4O/c1-33-17-32-16-26(33)27(34,22-6-3-18(14-30)4-7-22)9-8-20-5-2-19(15-31)10-25(20)21-11-23(28)13-24(29)12-21/h2-7,10-13,16-17,34H,1H3

Standard InChI Key:  PUBWKJYHDRHOJR-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: 483.36Molecular Weight (Monoisotopic): 482.0701AlogP: 5.42#Rotatable Bonds: 3
Polar Surface Area: 85.63Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.19CX Basic pKa: 5.87CX LogP: 5.57CX LogD: 5.56
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.39Np Likeness Score: -0.92

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