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ID: ALA364165
Max Phase: Preclinical
Molecular Formula: C29H22N4O2
Molecular Weight: 458.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C29H22N4O2/c1-2-35-26-5-3-4-25(15-26)27-14-23(17-31)10-11-24(27)12-13-29(34)28-18-32-20-33(28)19-22-8-6-21(16-30)7-9-22/h3-11,14-15,18,20,29,34H,2,19H2,1H3
Standard InChI Key: KZSBNUBNJHIROE-UHFFFAOYSA-N
Associated Targets(Human)
Protein farnesyltransferase 3470 Activities
Geranylgeranyl transferase type I 851 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Protein farnesyl/geranylgeranyl transferase 143 Activities
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Associated Targets(non-human)
Protein farnesyltransferase 298 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 458.52 | Molecular Weight (Monoisotopic): 458.1743 | AlogP: 4.83 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 5.84 | CX LogP: 4.77 | CX LogD: 4.76 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.42 | Np Likeness Score: -0.95 |
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):