ID: ALA4800278
Chembl Id: CHEMBL4800278
PubChem CID: 162677198
Max Phase: Preclinical
Molecular Formula: C25H34N2O2
Molecular Weight: 394.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@H]1CCC[C@H](C)N1CCCCNC(=O)C(Oc1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C25H34N2O2/c1-20-12-11-13-21(2)27(20)19-10-9-18-26-25(28)24(22-14-5-3-6-15-22)29-23-16-7-4-8-17-23/h3-8,14-17,20-21,24H,9-13,18-19H2,1-2H3,(H,26,28)/t20-,21-,24?/m0/s1
Standard InChI Key: DTOKETCXTCHCDD-GAIPOIILSA-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: 394.56 | Molecular Weight (Monoisotopic): 394.2620 | AlogP: 4.97 | #Rotatable Bonds: 9 |
| Polar Surface Area: 41.57 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.26 | CX LogP: 4.93 | CX LogD: 2.16 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -0.89 |
| 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):
