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ID: ALA426063
Max Phase: Preclinical
Molecular Formula: C29H27N5O
Molecular Weight: 461.57
Molecule Type: Small molecule
Associated Items:
ID: ALA426063
Max Phase: Preclinical
Molecular Formula: C29H27N5O
Molecular Weight: 461.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cccc(-c2cc(C#N)ccc2CN(C)Cc2cncn2Cc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C29H27N5O/c1-3-35-28-6-4-5-25(14-28)29-13-24(16-31)11-12-26(29)19-33(2)20-27-17-32-21-34(27)18-23-9-7-22(15-30)8-10-23/h4-14,17,21H,3,18-20H2,1-2H3
Standard InChI Key: DGTSSSGHGKXRIS-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: 461.57 | Molecular Weight (Monoisotopic): 461.2216 | AlogP: 5.37 | #Rotatable Bonds: 9 |
Polar Surface Area: 77.87 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: 7.39 | CX LogP: 4.95 | CX LogD: 4.66 |
Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.33 | Np Likeness Score: -1.27 |
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] |
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