| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447175
Max Phase: Preclinical
Molecular Formula: C16H19NO4S
Molecular Weight: 321.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NS(C)(=O)=O)c1ccc2cc(OC)ccc2c1
Standard InChI: InChI=1S/C16H19NO4S/c1-4-15(16(18)17-22(3,19)20)13-6-5-12-10-14(21-2)8-7-11(12)9-13/h5-10,15H,4H2,1-3H3,(H,17,18)
Standard InChI Key: SALVNLDAWIOZGL-UHFFFAOYSA-N
Associated Targets(Human)
Aldo-keto-reductase family 1 member C3 1414 Activities
Aldo-keto reductase family 1 member C2 639 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 321.40 | Molecular Weight (Monoisotopic): 321.1035 | AlogP: 2.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.47 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.99 | CX Basic pKa: | CX LogP: 2.11 | CX LogD: 1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.92 | Np Likeness Score: -0.53 |
References
| 1. Adeniji A, Uddin MJ, Zang T, Tamae D, Wangtrakuldee P, Marnett LJ, Penning TM.. (2016) Discovery of (R)-2-(6-Methoxynaphthalen-2-yl)butanoic Acid as a Potent and Selective Aldo-keto Reductase 1C3 Inhibitor., 59 (16): [PMID:27486833] [10.1021/acs.jmedchem.6b00160] |
Source
Source(1):