| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4125827
Max Phase: Preclinical
Molecular Formula: C20H14BrN3O2S
Molecular Weight: 440.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C20H14BrN3O2S/c1-12(13-6-8-15(21)9-7-13)23-24-20-22-17(11-27-20)16-10-14-4-2-3-5-18(14)26-19(16)25/h2-11H,1H3,(H,22,24)/b23-12+
Standard InChI Key: CMZRBLFQISWUPQ-FSJBWODESA-N
Associated Targets(non-human)
Aldose reductase 1045 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 440.32 | Molecular Weight (Monoisotopic): 438.9990 | AlogP: 5.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 67.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.23 | CX Basic pKa: 4.31 | CX LogP: 5.62 | CX LogD: 5.62 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: -1.45 |
References
| 1. Ibrar A, Shehzadi SA, Saeed F, Khan I.. (2018) Developing hybrid molecule therapeutics for diverse enzyme inhibitory action: Active role of coumarin-based structural leads in drug discovery., 26 (13): [PMID:30017112] [10.1016/j.bmc.2018.05.042] |
| 2. Singh H, Singh JV, Bhagat K, Gulati HK, Sanduja M, Kumar N, Kinarivala N, Sharma S.. (2019) Rational approaches, design strategies, structure activity relationship and mechanistic insights for therapeutic coumarin hybrids., 27 (16): [PMID:31255497] [10.1016/j.bmc.2019.06.033] |
Source
Source(1):