| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA101022
Max Phase: Preclinical
Molecular Formula: C15H13NOS
Molecular Weight: 255.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1ccc(/C=C2/C(=O)Nc3ccccc32)s1
Standard InChI: InChI=1S/C15H13NOS/c1-2-10-7-8-11(18-10)9-13-12-5-3-4-6-14(12)16-15(13)17/h3-9H,2H2,1H3,(H,16,17)/b13-9+
Standard InChI Key: MFRZHGSWQHNIEA-UKTHLTGXSA-N
Associated Targets(non-human)
Vascular endothelial growth factor receptor 2 134 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: 255.34 | Molecular Weight (Monoisotopic): 255.0718 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.30 | CX Basic pKa: | CX LogP: 4.27 | CX LogD: 4.27 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -1.12 |
References
| 1. Vieth M, Cummins DJ.. (2000) DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors., 43 (16): [PMID:10956210] [10.1021/jm990609e] |
Source
Source(1):