ID: ALA4640269
Chembl Id: CHEMBL4640269
PubChem CID: 156015844
Max Phase: Preclinical
Molecular Formula: C17H13BrN2O3
Molecular Weight: 373.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NO)c1cn(Cc2ccc(Br)cc2)c2ccccc2c1=O
Standard InChI: InChI=1S/C17H13BrN2O3/c18-12-7-5-11(6-8-12)9-20-10-14(17(22)19-23)16(21)13-3-1-2-4-15(13)20/h1-8,10,23H,9H2,(H,19,22)
Standard InChI Key: HOORSUXNFLOVBO-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 373.21 | Molecular Weight (Monoisotopic): 372.0110 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.93 | CX Basic pKa: 0.27 | CX LogP: 3.06 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.10 |
| 1. Han Z, Zhu J, Zhang Y, Zhang Y, Zhang H, Qi G, Zhu C, Hao X.. (2020) Novel quinolin-4(1H)-one derivatives as multi-effective aldose reductase inhibitors for treatment of diabetic complications: Synthesis, biological evaluation, and molecular modeling studies., 30 (9): [PMID:32192796] [10.1016/j.bmcl.2020.127101] |
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