GW494702
ID: ALA582223
Chembl Id: CHEMBL582223
PubChem CID: 135925146
Max Phase: Preclinical
Molecular Formula: C26H20N4O2S
Molecular Weight: 452.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms from Alternative Forms(1): TCMDC-138298
Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Nc3ccnc4cc(-c5nccs5)ccc34)cc2O)cc1
Standard InChI: InChI=1S/C26H20N4O2S/c1-16-2-4-17(5-3-16)25(32)30-22-9-7-19(15-24(22)31)29-21-10-11-27-23-14-18(6-8-20(21)23)26-28-12-13-33-26/h2-15,31H,1H3,(H,27,29)(H,30,32)
Standard InChI Key: WHGSEHVNQKVQER-UHFFFAOYSA-N
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 |
|---|
Calculated Properties
| Molecular Weight: 452.54 | Molecular Weight (Monoisotopic): 452.1307 | AlogP: 6.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.14 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.88 | CX Basic pKa: 6.94 | CX LogP: 5.47 | CX LogD: 5.42 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -1.49 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):