ID: ALA3671190
Chembl Id: CHEMBL3671190
PubChem CID: 136618956
Max Phase: Preclinical
Molecular Formula: C23H25F3N4O4
Molecular Weight: 478.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCC(O)(C(F)(F)F)CC1
Standard InChI: InChI=1S/C23H25F3N4O4/c1-13-10-18-16(11-15(13)21(32)29-6-4-22(33,5-7-29)23(24,25)26)19-17(20(31)28-18)12-27-30(19)14-2-8-34-9-3-14/h10-12,14,33H,2-9H2,1H3,(H,28,31)
Standard InChI Key: HJJDQDPZPWVSFF-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 478.47 | Molecular Weight (Monoisotopic): 478.1828 | AlogP: 3.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 100.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.17 | CX Basic pKa: ┄ | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.59 | Np Likeness Score: -1.00 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
