ID: ALA579510
Max Phase: Preclinical
Molecular Formula: C24H26N6O3S
Molecular Weight: 478.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)NC2CCN(c3cc(C)nc(Nc4cccc(C#N)c4)n3)CC2)cc1
Standard InChI: InChI=1S/C24H26N6O3S/c1-17-14-23(28-24(26-17)27-20-5-3-4-18(15-20)16-25)30-12-10-19(11-13-30)29-34(31,32)22-8-6-21(33-2)7-9-22/h3-9,14-15,19,29H,10-13H2,1-2H3,(H,26,27,28)
Standard InChI Key: ZQXGUCOYTZVCDJ-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 |
|---|
Properties
| Molecular Weight: 478.58 | Molecular Weight (Monoisotopic): 478.1787 | AlogP: 3.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 120.24 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.44 | CX Basic pKa: 5.95 | CX LogP: 3.34 | CX LogD: 3.33 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | Np Likeness Score: -2.15 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):