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ID: ALA2289673
Max Phase: Preclinical
Molecular Formula: C17H21Cl2NO3
Molecular Weight: 358.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)[C@@H](C)CC
Standard InChI: InChI=1S/C17H21Cl2NO3/c1-4-11(3)16(17(22)23-5-2)20-15(21)9-7-12-6-8-13(18)10-14(12)19/h6-11,16H,4-5H2,1-3H3,(H,20,21)/b9-7+/t11-,16-/m0/s1
Standard InChI Key: SKFUADZAAQFHGQ-WJLVXLOQSA-N
Associated Targets(non-human)
Pythium 470 Activities
Athelia rolfsii 768 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 358.26 | Molecular Weight (Monoisotopic): 357.0898 | AlogP: 4.10 | #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: 12.26 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.78 |
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):