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ID: ALA187375
Max Phase: Preclinical
Molecular Formula: C28H20N4O2
Molecular Weight: 444.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(-c2cc(C#N)ccc2C#CC(O)c2cncn2Cc2ccc(C#N)cc2)c1
Standard InChI: InChI=1S/C28H20N4O2/c1-34-25-4-2-3-24(14-25)26-13-22(16-30)9-10-23(26)11-12-28(33)27-17-31-19-32(27)18-21-7-5-20(15-29)6-8-21/h2-10,13-14,17,19,28,33H,18H2,1H3
Standard InChI Key: ZGBJQRVUJIKBSE-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: 444.49 | Molecular Weight (Monoisotopic): 444.1586 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| 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: 4.42 | CX LogD: 4.41 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -0.81 |
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):