ID: ALA5072828
Chembl Id: CHEMBL5072828
Cas Number: 76822-34-9
PubChem CID: 11972243
Max Phase: Preclinical
Molecular Formula: C17H22BrNO5
Molecular Weight: 319.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Br.CN1[C@@H]2C[C@@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C17H21NO5.BrH/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10;/h2-6,11-15,19,21H,7-9H2,1H3;1H/t11-,12-,13+,14-,15+,17-;/m1./s1
Standard InChI Key: GJPDCORRBGIJOP-JYHRPVKFSA-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: 319.36 | Molecular Weight (Monoisotopic): 319.1420 | AlogP: 0.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.53 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.96 | CX Basic pKa: 6.95 | CX LogP: 0.30 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: 1.41 |
| 1. Ellen Van Damme. (2021) Screening of ~5500 FDA-approved drugs and clinical candidates for anti-SARS-CoV-2 activity, [10.6019/CHEMBL4651402] |
Source(1):
