GW854278
ID: ALA3988848
Chembl Id: CHEMBL3988848
PubChem CID: 10028480
Max Phase: Preclinical
Molecular Formula: C20H17BrN4O4S
Molecular Weight: 489.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc2ncn(-c3cc(OCc4ccncc4Br)c(C(N)=O)s3)c2cc1OC
Standard InChI: InChI=1S/C20H17BrN4O4S/c1-27-15-5-13-14(6-16(15)28-2)25(10-24-13)18-7-17(19(30-18)20(22)26)29-9-11-3-4-23-8-12(11)21/h3-8,10H,9H2,1-2H3,(H2,22,26)
Standard InChI Key: IFTFEAPCQSZQTC-UHFFFAOYSA-N
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: 489.35 | Molecular Weight (Monoisotopic): 488.0154 | AlogP: 3.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 101.49 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.95 | CX Basic pKa: 5.56 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.42 | Np Likeness Score: -0.95 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):