ID: ALA3988674
Max Phase: Preclinical
Molecular Formula: C20H22F3N5O2
Molecular Weight: 421.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(Cn2c(C)nn3c(=O)cc(N4CCO[C@H](C)C4)nc23)cccc1C(F)(F)F
Standard InChI: InChI=1S/C20H22F3N5O2/c1-12-10-26(7-8-30-12)17-9-18(29)28-19(24-17)27(14(3)25-28)11-15-5-4-6-16(13(15)2)20(21,22)23/h4-6,9,12H,7-8,10-11H2,1-3H3/t12-/m1/s1
Standard InChI Key: PWCCAWLTAYDKPM-GFCCVEGCSA-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: 421.42 | Molecular Weight (Monoisotopic): 421.1726 | AlogP: 2.80 | #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: 3.60 | CX LogD: 3.60 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.77 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):