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Compounds
ALA187375

6-{3-[3-(4-Cyano-benzyl)-3H-imidazol-4-yl]-3-hydroxy-prop-1-ynyl}-3''-methoxy-biphenyl-3-carbonitrile

ID: ALA187375

Chembl Id: CHEMBL187375

PubChem CID: 44394963

Max Phase: Preclinical

Molecular Formula: C28H20N4O2

Molecular Weight: 444.49

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1

Standard InChI: InChI=1S/C28H20N4O2/c1-34-25-4-2-3-24(14-25)26-13-22(16-30)9-10-23(26)11-12-28(33)27-17-31-19-32(27)18-21-7-5-20(15-29)6-8-21/h2-10,13-14,17,19,28,33H,18H2,1H3

Standard InChI Key: ZGBJQRVUJIKBSE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA187375
4-[3-[3-[(4-Cyanophenyl)methyl]imidazol-4-yl]-3-hydroxyprop-1-ynyl]-3-(3-methoxyphenyl)benzonitrile

Associated Targets(Human)

FNTA Tclin Protein farnesyltransferase (3470 Activities)

Discover Target: FNTA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FNTA Tclin Geranylgeranyl transferase type I (851 Activities)

Discover Target: FNTA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

FNTA Tclin Protein farnesyl/geranylgeranyl transferase (143 Activities)

Discover Target: FNTA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Fnta Protein farnesyltransferase (298 Activities)

Discover Target: Fnta

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Molecule Features

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 444.49	Molecular Weight (Monoisotopic): 444.1586	AlogP: 4.44	#Rotatable Bonds: 5
Polar Surface Area: 94.86	Molecular Species: NEUTRAL	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 12.18	CX Basic pKa: 5.84	CX LogP: 4.42	CX LogD: 4.41
Aromatic Rings: 4	Heavy Atoms: 34	QED Weighted: 0.46	Np Likeness Score: -0.81

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

Source(1):

Scientific Literature