ID: ALA2289703
Max Phase: Preclinical
Molecular Formula: C14H17NO3
Molecular Weight: 247.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OC(=O)CNC(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C14H17NO3/c1-11(2)18-14(17)10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,15,16)/b9-8+
Standard InChI Key: NKCHUOCEGNQEET-CMDGGOBGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 247.29 | Molecular Weight (Monoisotopic): 247.1208 | AlogP: 1.77 | #Rotatable Bonds: 5 |
| 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: 13.43 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.64 | Np Likeness Score: -0.50 |
| 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(1):
