ID: ALA4790188
Chembl Id: CHEMBL4790188
PubChem CID: 2337633
Max Phase: Preclinical
Molecular Formula: C19H23NO4
Molecular Weight: 329.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(NC(=O)COc2cccc(OCC(C)C)c2)cc1
Standard InChI: InChI=1S/C19H23NO4/c1-14(2)12-23-17-5-4-6-18(11-17)24-13-19(21)20-15-7-9-16(22-3)10-8-15/h4-11,14H,12-13H2,1-3H3,(H,20,21)
Standard InChI Key: JNQHDEHVHXLCAL-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
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| Molecular Weight: 329.40 | Molecular Weight (Monoisotopic): 329.1627 | AlogP: 3.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 56.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 3.66 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | Np Likeness Score: -1.30 |
| 1. Liu W,Yuan L,Wang S. (2020) Recent Progress in the Discovery of Antifungal Agents Targeting the Cell Wall., 63 (21.0): [PMID:32692166] [10.1021/acs.jmedchem.0c00748] |
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