ID: ALA2288058
Chembl Id: CHEMBL2288058
PubChem CID: 15612053
Max Phase: Preclinical
Molecular Formula: C21H24ClNO3
Molecular Weight: 373.88
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C21H24ClNO3/c1-16(2)21(23(13-14-25-3)20(24)15-22)17-9-11-19(12-10-17)26-18-7-5-4-6-8-18/h4-12H,13-15H2,1-3H3
Standard InChI Key: NLYRRCJRXBTWJI-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 373.88 | Molecular Weight (Monoisotopic): 373.1445 | AlogP: 4.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.61 | Np Likeness Score: -0.57 |
| 1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T. (1991) Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety., 55 (11): [10.1271/bbb1961.55.2737] |
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