| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4126501
Max Phase: Preclinical
Molecular Formula: C16H17N3O3S
Molecular Weight: 331.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCNCn1nc(-c2cc3ccccc3oc2=O)oc1=S
Standard InChI: InChI=1S/C16H17N3O3S/c1-2-3-8-17-10-19-16(23)22-14(18-19)12-9-11-6-4-5-7-13(11)21-15(12)20/h4-7,9,17H,2-3,8,10H2,1H3
Standard InChI Key: BZJMDPNCAIEPIJ-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: 331.40 | Molecular Weight (Monoisotopic): 331.0991 | AlogP: 3.33 | #Rotatable Bonds: 6 |
| 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: | CX Basic pKa: 7.53 | CX LogP: 3.58 | CX LogD: 3.21 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.42 | Np Likeness Score: -1.11 |
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. Kerru N, Singh-Pillay A, Awolade P, Singh P.. (2018) Current anti-diabetic agents and their molecular targets: A review., 152 [PMID:29751237] [10.1016/j.ejmech.2018.04.061] |
Source
Source(1):