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ID: ALA3590010
Max Phase: Preclinical
Molecular Formula: C26H23N3O4
Molecular Weight: 441.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)n2c(-c3cn(C)c4ccccc34)nc3ccccc32)cc(OC)c1OC
Standard InChI: InChI=1S/C26H23N3O4/c1-28-15-18(17-9-5-7-11-20(17)28)25-27-19-10-6-8-12-21(19)29(25)26(30)16-13-22(31-2)24(33-4)23(14-16)32-3/h5-15H,1-4H3
Standard InChI Key: WCBHLJKAWVLCPS-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: 441.49 | Molecular Weight (Monoisotopic): 441.1689 | AlogP: 4.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 67.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.92 | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: -0.51 |
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):