ID: ALA3989198
Max Phase: Preclinical
Molecular Formula: C18H19Cl2N5O2
Molecular Weight: 408.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn2c(=O)cc(N3CCO[C@H](C)C3)nc2n1Cc1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C18H19Cl2N5O2/c1-11-9-23(6-7-27-11)15-8-16(26)25-18(21-15)24(12(2)22-25)10-13-4-3-5-14(19)17(13)20/h3-5,8,11H,6-7,9-10H2,1-2H3/t11-/m1/s1
Standard InChI Key: XAWLMFFLUSASPB-LLVKDONJSA-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: 408.29 | Molecular Weight (Monoisotopic): 407.0916 | AlogP: 2.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.98 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):