| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3527507
Max Phase: Preclinical
Molecular Formula: C13H12N2O4S
Molecular Weight: 292.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2nccc(SCC(=O)O)c2cc1C(N)=O
Standard InChI: InChI=1S/C13H12N2O4S/c1-19-10-5-9-7(4-8(10)13(14)18)11(2-3-15-9)20-6-12(16)17/h2-5H,6H2,1H3,(H2,14,18)(H,16,17)
Standard InChI Key: KLHQDCXUCIKEGB-UHFFFAOYSA-N
Associated Targets(non-human)
Cynomolgus monkey 4946 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: 292.32 | Molecular Weight (Monoisotopic): 292.0518 | AlogP: 1.52 | #Rotatable Bonds: 5 |
| Polar Surface Area: 102.51 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 4.65 | CX LogP: -0.59 | CX LogD: -2.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.81 | Np Likeness Score: -0.93 |
References
| 1. Inoue K, Asai N, Mizuo H, Fukuda K, Kusano K, Yoshimura T.. (2012) Unique metabolic pathway of [(14)C]lenvatinib after oral administration to male cynomolgus monkey., 40 (4): [PMID:22207053] [10.1124/dmd.111.043281] |
Source
Source(1):