ID: ALA3639700
Chembl Id: CHEMBL3639700
PubChem CID: 136506009
Max Phase: Preclinical
Molecular Formula: C23H26F3N5O3
Molecular Weight: 477.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CC(F)(F)F)CC1
Standard InChI: InChI=1S/C23H26F3N5O3/c1-14-10-19-17(11-16(14)22(33)30-6-4-29(5-7-30)13-23(24,25)26)20-18(21(32)28-19)12-27-31(20)15-2-8-34-9-3-15/h10-12,15H,2-9,13H2,1H3,(H,28,32)
Standard InChI Key: QWFATCYZZRGFIU-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: 477.49 | Molecular Weight (Monoisotopic): 477.1988 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 83.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.06 | CX LogP: 1.66 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.63 | Np Likeness Score: -1.60 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
