ID: ALA4800421
Chembl Id: CHEMBL4800421
PubChem CID: 162676987
Max Phase: Preclinical
Molecular Formula: C30H50O
Molecular Weight: 426.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)[C@@H]5CCC43C)C2C1
Standard InChI: InChI=1S/C30H50O/c1-25(2)15-16-27(5)17-18-29(7)20(21(27)19-25)9-10-23-28(6)13-12-24(31)26(3,4)22(28)11-14-30(23,29)8/h9,21-24,31H,10-19H2,1-8H3/t21?,22-,23?,24?,27?,28?,29?,30?/m0/s1
Standard InChI Key: JFSHUTJDVKUMTJ-RFHDTDCTSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 426.73 | Molecular Weight (Monoisotopic): 426.3862 | AlogP: 8.17 | #Rotatable Bonds: 0 |
| Polar Surface Area: 20.23 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.40 | CX LogD: 7.40 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 3.29 |
| 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):
