ID: ALA5094917
Chembl Id: CHEMBL5094917
PubChem CID: 139503462
Max Phase: Preclinical
Molecular Formula: C21H21F3N6O3S
Molecular Weight: 494.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCS(=O)(=O)Nc1nccc(C(C)(C)C(=O)Nc2ccc(-c3cncc(C(F)(F)F)n3)cc2)n1
Standard InChI: InChI=1S/C21H21F3N6O3S/c1-4-34(32,33)30-19-26-10-9-16(29-19)20(2,3)18(31)27-14-7-5-13(6-8-14)15-11-25-12-17(28-15)21(22,23)24/h5-12H,4H2,1-3H3,(H,27,31)(H,26,29,30)
Standard InChI Key: XIFSDEPGXMRZHM-UHFFFAOYSA-N
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 494.50 | Molecular Weight (Monoisotopic): 494.1348 | AlogP: 3.63 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.83 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.47 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -1.51 |
| 1. (2019) Aminopyrimidine derivatives as ctps1 inhibitors, |
Source(1):
