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ID: ALA3590001
Max Phase: Preclinical
Molecular Formula: C20H22N2O4
Molecular Weight: 354.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C\c2ccc(N3CCNC3=O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H22N2O4/c1-24-17-12-15(13-18(25-2)19(17)26-3)5-4-14-6-8-16(9-7-14)22-11-10-21-20(22)23/h4-9,12-13H,10-11H2,1-3H3,(H,21,23)/b5-4-
Standard InChI Key: DGQCLYJBZHNLFX-PLNGDYQASA-N
Associated Targets(Human)
M21 1715 Activities
MCF7 126967 Activities
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HT-29 80576 Activities
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Tubulin beta 167 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: 354.41 | Molecular Weight (Monoisotopic): 354.1580 | AlogP: 3.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 60.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.66 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.81 | Np Likeness Score: -0.51 |
References
| 1. Gagné-Boulet M, Fortin S, Lacroix J, Lefebvre CA, Côté MF, C-Gaudreault R.. (2015) Styryl-N-phenyl-N'-(2-chloroethyl)ureas and styrylphenylimidazolidin-2-ones as new potent microtubule-disrupting agents using combretastatin A-4 as model., 100 [PMID:26069928] [10.1016/j.ejmech.2015.05.034] |
Source
Source(1):