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ID: ALA3590012
Max Phase: Preclinical
Molecular Formula: C23H16BrN3O
Molecular Weight: 430.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2nc3ccccc3n2C(=O)c2cccc(Br)c2)c2ccccc21
Standard InChI: InChI=1S/C23H16BrN3O/c1-26-14-18(17-9-2-4-11-20(17)26)22-25-19-10-3-5-12-21(19)27(22)23(28)15-7-6-8-16(24)13-15/h2-14H,1H3
Standard InChI Key: HMBIKANAIOEYIX-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 126967 Activities
HepG2 196354 Activities
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A549 127892 Activities
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Associated Targets(non-human)
Tubulin 169 Activities
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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: 430.31 | Molecular Weight (Monoisotopic): 429.0477 | AlogP: 5.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 39.82 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.92 | CX LogP: 5.55 | CX LogD: 5.55 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: -0.95 |
References
| 1. Wang YT, Qin YJ, Yang N, Zhang YL, Liu CH, Zhu HL.. (2015) Synthesis, biological evaluation, and molecular docking studies of novel 1-benzene acyl-2-(1-methylindol-3-yl)-benzimidazole derivatives as potential tubulin polymerization inhibitors., 99 [PMID:26070164] [10.1016/j.ejmech.2015.05.021] |
Source
Source(1):