GSK2188764
ID: ALA545906
Chembl Id: CHEMBL545906
PubChem CID: 44528329
Max Phase: Preclinical
Molecular Formula: C17H16Cl2N6O
Molecular Weight: 391.26
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms from Alternative Forms(1): TCMDC-135052
Canonical SMILES: O=c1[nH]ccc2nc(N[C@@H]3CCNC3)nc(Nc3cc(Cl)cc(Cl)c3)c12
Standard InChI: InChI=1S/C17H16Cl2N6O/c18-9-5-10(19)7-12(6-9)22-15-14-13(2-4-21-16(14)26)24-17(25-15)23-11-1-3-20-8-11/h2,4-7,11,20H,1,3,8H2,(H,21,26)(H2,22,23,24,25)/t11-/m1/s1
Standard InChI Key: VSDJPSOMFBJWMR-LLVKDONJSA-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: 391.26 | Molecular Weight (Monoisotopic): 390.0763 | AlogP: 3.14 | #Rotatable Bonds: 4 |
| Polar Surface Area: 94.73 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.13 | CX Basic pKa: 10.26 | CX LogP: 3.81 | CX LogD: 1.20 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.55 | Np Likeness Score: -1.10 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):