ID: ALA5284467
Chembl Id: CHEMBL5284467
Max Phase: Preclinical
Molecular Formula: C17H15BrClNO3
Molecular Weight: 396.67
Associated Items:
Canonical SMILES: COc1cc(Br)c(/C=C/C(=N/O)c2ccc(Cl)cc2)cc1OC
Standard InChI: InChI=1S/C17H15BrClNO3/c1-22-16-9-12(14(18)10-17(16)23-2)5-8-15(20-21)11-3-6-13(19)7-4-11/h3-10,21H,1-2H3/b8-5+,20-15-
Standard InChI Key: HTCKBWZKLUJRQU-ZEUYVESBSA-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: 396.67 | Molecular Weight (Monoisotopic): 394.9924 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 51.05 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.70 | CX Basic pKa: 1.78 | CX LogP: 4.96 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.44 | Np Likeness Score: -0.48 |
| 1. Lee D, Hyuk Lee S, Lee H, Choi YK, Sung Kang K, Wook Lee J.. (2023) Elucidation of protective effects of oxime derivatives against cisplatin-induced cytotoxicity in LLC-PK1 kidney cells., 80 [PMID:36574854] [10.1016/j.bmcl.2022.129114] |
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