| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4129780
Max Phase: Preclinical
Molecular Formula: C18H12ClN3O3S
Molecular Weight: 385.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2ccccc2cc1-c1nn(CNc2ccccc2Cl)c(=S)o1
Standard InChI: InChI=1S/C18H12ClN3O3S/c19-13-6-2-3-7-14(13)20-10-22-18(26)25-16(21-22)12-9-11-5-1-4-8-15(11)24-17(12)23/h1-9,20H,10H2
Standard InChI Key: RWYFUMPKSXMQPN-UHFFFAOYSA-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: 385.83 | Molecular Weight (Monoisotopic): 385.0288 | AlogP: 4.70 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 1.19 | CX LogP: 4.50 | CX LogD: 4.50 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.41 | Np Likeness Score: -1.53 |
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):