ID: ALA3671183
Chembl Id: CHEMBL3671183
PubChem CID: 136618936
Max Phase: Preclinical
Molecular Formula: C25H30F3N5O2
Molecular Weight: 489.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
Standard InChI: InChI=1S/C25H30F3N5O2/c1-15-11-21-19(22-20(23(34)30-21)13-29-33(22)17-5-3-4-6-17)12-18(15)24(35)32-10-9-31(16(2)14-32)8-7-25(26,27)28/h11-13,16-17H,3-10,14H2,1-2H3,(H,30,34)/t16-/m0/s1
Standard InChI Key: NYKMZNLSDYYBPH-INIZCTEOSA-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: 489.54 | Molecular Weight (Monoisotopic): 489.2352 | AlogP: 4.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.39 | CX LogP: 3.21 | CX LogD: 3.17 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.59 | Np Likeness Score: -1.46 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
