| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2289672
Max Phase: Preclinical
Molecular Formula: C16H19Cl2NO3
Molecular Weight: 344.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)/C=C/c1ccc(Cl)cc1Cl)C(=O)OC
Standard InChI: InChI=1S/C16H19Cl2NO3/c1-4-10(2)15(16(21)22-3)19-14(20)8-6-11-5-7-12(17)9-13(11)18/h5-10,15H,4H2,1-3H3,(H,19,20)/b8-6+/t10-,15-/m0/s1
Standard InChI Key: SHDGCTPJOCMNSI-MCCLBDCCSA-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 |
|---|
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: 344.24 | Molecular Weight (Monoisotopic): 343.0742 | AlogP: 3.71 | #Rotatable Bonds: 6 |
| 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: 12.18 | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.63 | Np Likeness Score: -0.63 |
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):