ID: ALA184568
Chembl Id: CHEMBL184568
PubChem CID: 44394968
Max Phase: Preclinical
Molecular Formula: C28H24N4O2
Molecular Weight: 448.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cc1
Standard InChI: InChI=1S/C28H24N4O2/c1-2-34-27-11-9-24(10-12-27)28-13-23(15-30)7-8-25(28)18-33-19-26-16-31-20-32(26)17-22-5-3-21(14-29)4-6-22/h3-13,16,20H,2,17-19H2,1H3
Standard InChI Key: GRKGCIUUSLKRTB-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 448.53 | Molecular Weight (Monoisotopic): 448.1899 | AlogP: 5.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 83.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.99 | CX LogP: 4.88 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.34 | Np Likeness Score: -0.96 |
| 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] |
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