SB-684387
ID: ALA546641
Chembl Id: CHEMBL546641
PubChem CID: 44535870
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O2
Molecular Weight: 433.94
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Synonyms from Alternative Forms(1): TCMDC-141255
Canonical SMILES: CN(C)CCOc1ccc(-c2cc(-c3ccc(Cl)c(O)c3)c(-c3ccncc3)[nH]2)cc1
Standard InChI: InChI=1S/C25H24ClN3O2/c1-29(2)13-14-31-20-6-3-17(4-7-20)23-16-21(19-5-8-22(26)24(30)15-19)25(28-23)18-9-11-27-12-10-18/h3-12,15-16,28,30H,13-14H2,1-2H3
Standard InChI Key: ZQBWDQSKGZBZBS-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: 433.94 | Molecular Weight (Monoisotopic): 433.1557 | AlogP: 5.71 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.38 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: 8.81 | CX LogP: 3.66 | CX LogD: 3.40 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -0.66 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):