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ID: ALA187175
Max Phase: Preclinical
Molecular Formula: C27H22N4O2
Molecular Weight: 434.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C27H22N4O2/c1-32-26-4-2-3-23(12-26)27-11-22(14-29)9-10-24(27)17-33-18-25-15-30-19-31(25)16-21-7-5-20(13-28)6-8-21/h2-12,15,19H,16-18H2,1H3
Standard InChI Key: NUJXPVZUWBELDZ-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: 434.50 | Molecular Weight (Monoisotopic): 434.1743 | AlogP: 5.07 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.86 | 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: 5.99 | CX LogP: 4.52 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.88 |
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):