| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4127202
Max Phase: Preclinical
Molecular Formula: C20H15ClN4O2S
Molecular Weight: 410.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=N\Nc1nc(-c2cc3ccccc3oc2=O)cs1)c1ccc(Cl)cc1N
Standard InChI: InChI=1S/C20H15ClN4O2S/c1-11(14-7-6-13(21)9-16(14)22)24-25-20-23-17(10-28-20)15-8-12-4-2-3-5-18(12)27-19(15)26/h2-10H,22H2,1H3,(H,23,25)/b24-11+
Standard InChI Key: AESXMHPHSMREAI-BHGWPJFGSA-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: 410.89 | Molecular Weight (Monoisotopic): 410.0604 | AlogP: 4.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.18 | CX Basic pKa: 5.59 | CX LogP: 4.63 | CX LogD: 4.56 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.21 | Np Likeness Score: -1.46 |
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] |
Source
Source(1):