ID: ALA548105
Max Phase: Preclinical
Molecular Formula: C21H26N4OS
Molecular Weight: 382.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC[C@H](CC1CCCCC1)NC(=O)c1ccc(-c2ccnc3[nH]ccc23)s1
Standard InChI: InChI=1S/C21H26N4OS/c22-13-15(12-14-4-2-1-3-5-14)25-21(26)19-7-6-18(27-19)16-8-10-23-20-17(16)9-11-24-20/h6-11,14-15H,1-5,12-13,22H2,(H,23,24)(H,25,26)/t15-/m0/s1
Standard InChI Key: WLACIZOIMWNLLB-HNNXBMFYSA-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: 382.53 | Molecular Weight (Monoisotopic): 382.1827 | AlogP: 4.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 83.80 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.18 | CX LogP: 3.60 | CX LogD: 1.83 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: -0.50 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):