ID: ALA2288063
Chembl Id: CHEMBL2288063
PubChem CID: 14326559
Max Phase: Preclinical
Molecular Formula: C17H24ClNO4
Molecular Weight: 341.84
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1ccc(OC)c(OC)c1
Standard InChI: InChI=1S/C17H24ClNO4/c1-12(2)17(19(8-9-21-3)16(20)11-18)13-6-7-14(22-4)15(10-13)23-5/h6-7,10H,8-9,11H2,1-5H3
Standard InChI Key: KRDKBKOEZWDWLR-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: 341.84 | Molecular Weight (Monoisotopic): 341.1394 | AlogP: 3.17 | #Rotatable Bonds: 8 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.17 | CX LogD: 2.17 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -0.43 |
| 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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