ID: ALA4742348
Chembl Id: CHEMBL4742348
PubChem CID: 2809881
Max Phase: Preclinical
Molecular Formula: C20H25NO2
Molecular Weight: 311.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(OCC(O)CNC2Cc3ccccc3C2)cc1C
Standard InChI: InChI=1S/C20H25NO2/c1-14-7-8-20(9-15(14)2)23-13-19(22)12-21-18-10-16-5-3-4-6-17(16)11-18/h3-9,18-19,21-22H,10-13H2,1-2H3
Standard InChI Key: ZDNVKJORSKCXID-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.43 | Molecular Weight (Monoisotopic): 311.1885 | AlogP: 2.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.49 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.34 | CX LogP: 3.96 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.86 | Np Likeness Score: -0.60 |
| 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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