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ID: ALA2289692
Max Phase: Preclinical
Molecular Formula: C20H20ClNO3
Molecular Weight: 357.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H20ClNO3/c1-2-25-20(24)18(14-16-6-4-3-5-7-16)22-19(23)13-10-15-8-11-17(21)12-9-15/h3-13,18H,2,14H2,1H3,(H,22,23)/b13-10+/t18-/m0/s1
Standard InChI Key: GJCJJFSIUNFDHQ-HGZMWJMZSA-N
Associated Targets(non-human)
Athelia rolfsii 768 Activities
Pythium 470 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: 357.84 | Molecular Weight (Monoisotopic): 357.1132 | AlogP: 3.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.62 | CX Basic pKa: | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -0.47 |
References
| 1. ZHU J, KOBAMOTO N, YASUDA M, TAWATA S. (2000) Synthesis and Fungitoxic Activity of N-Cinnamoyl--Amino Acid Esters, 25 (3): [10.1584/jpestics.25.259] |
Source
Source(1):