Standard InChI: InChI=1S/C26H19ClN4O/c27-24-3-1-2-22(11-24)26-10-21(13-29)8-9-23(26)16-32-17-25-14-30-18-31(25)15-20-6-4-19(12-28)5-7-20/h1-11,14,18H,15-17H2
Standard InChI Key: JQBCZQXINWOHEL-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
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Geranylgeranyl transferase type I 851 Activities
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Protein farnesyl/geranylgeranyl transferase 143 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 552 Activities
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Geranylgeranyl transferase type I 226 Activities
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Protein farnesyltransferase 298 Activities
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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
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Properties
Molecular Weight: 438.92
Molecular Weight (Monoisotopic): 438.1247
AlogP: 5.71
#Rotatable Bonds: 7
Polar Surface Area: 74.63
Molecular Species: NEUTRAL
HBA: 5
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 5
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa: 5.99
CX LogP: 5.29
CX LogD: 5.27
Aromatic Rings: 4
Heavy Atoms: 32
QED Weighted: 0.37
Np Likeness Score: -1.08
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]
2.Li Q, Wang GT, Li T, Gwaltney SL, Woods KW, Claiborne A, Wang X, Gu W, Cohen J, Stoll VS, Hutchins C, Frost D, Rosenberg SH, Sham HL.. (2004) Synthesis and activity of 1-aryl-1'-imidazolyl methyl ethers as non-thiol farnesyltransferase inhibitors., 14 (21):[PMID:15454229][10.1016/j.bmcl.2004.08.011]
3.Vaidya M, Weigt M, Wiese M.. (2009) 3D-QSAR with the aid of pharmacophore search and docking-based alignments for farnesyltransferase inhibitors., 44 (10):[PMID:19515462][10.1016/j.ejmech.2009.04.045]
4.Puntambekar DS, Giridhar R, Yadav MR.. (2008) Insights into the structural requirements of farnesyltransferase inhibitors as potential anti-tumor agents based on 3D-QSAR CoMFA and CoMSIA models., 43 (1):[PMID:17448576][10.1016/j.ejmech.2007.02.003]
