GW440148
ID: ALA537316
Chembl Id: CHEMBL537316
PubChem CID: 44532213
Max Phase: Preclinical
Molecular Formula: C29H24N4O2
Molecular Weight: 460.54
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms from Alternative Forms(1): TCMDC-138206
Canonical SMILES: CC(=O)Nc1ccc(COc2ccc(Nc3ccnc4cc(-c5ccccn5)ccc34)cc2)cc1
Standard InChI: InChI=1S/C29H24N4O2/c1-20(34)32-23-8-5-21(6-9-23)19-35-25-12-10-24(11-13-25)33-28-15-17-31-29-18-22(7-14-26(28)29)27-4-2-3-16-30-27/h2-18H,19H2,1H3,(H,31,33)(H,32,34)
Standard InChI Key: MASGWYZJZFMCOK-UHFFFAOYSA-N
Alternative Forms
Alternative Forms:
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: 460.54 | Molecular Weight (Monoisotopic): 460.1899 | AlogP: 6.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.03 | CX LogP: 5.19 | CX LogD: 5.05 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.14 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):