ID: ALA5180024
Chembl Id: CHEMBL5180024
PubChem CID: 168272776
Max Phase: Preclinical
Molecular Formula: C24H19ClF3NO3
Molecular Weight: 461.87
Associated Items:
Canonical SMILES: O=C(O)c1c(O)c(C2(c3ccc(Cl)cc3)CC2)nc2c3c(ccc12)CCC(C(F)(F)F)C3
Standard InChI: InChI=1S/C24H19ClF3NO3/c25-15-6-4-13(5-7-15)23(9-10-23)21-20(30)18(22(31)32)16-8-2-12-1-3-14(24(26,27)28)11-17(12)19(16)29-21/h2,4-8,14,30H,1,3,9-11H2,(H,31,32)
Standard InChI Key: GLAPWYQTJUGNEX-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: | 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: 461.87 | Molecular Weight (Monoisotopic): 461.1006 | AlogP: 6.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.39 | CX Basic pKa: 1.76 | CX LogP: 7.13 | CX LogD: 3.94 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.50 | Np Likeness Score: -0.02 |
| 1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R.. (2022) Structural modification aimed for improving solubility of lead compounds in early phase drug discovery., 56 [PMID:35033884] [10.1016/j.bmc.2022.116614] |
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