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ID: ALA2289676
Max Phase: Preclinical
Molecular Formula: C20H29NO3
Molecular Weight: 331.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](NC(=O)/C=C/c1ccc(C(C)C)cc1)[C@@H](C)CC
Standard InChI: InChI=1S/C20H29NO3/c1-6-15(5)19(20(23)24-7-2)21-18(22)13-10-16-8-11-17(12-9-16)14(3)4/h8-15,19H,6-7H2,1-5H3,(H,21,22)/b13-10+/t15-,19-/m0/s1
Standard InChI Key: PFTUEJFFBNMZFV-GTWLYFKLSA-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: 331.46 | Molecular Weight (Monoisotopic): 331.2147 | AlogP: 3.92 | #Rotatable Bonds: 8 |
| 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: 13.25 | CX Basic pKa: | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.26 |
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):