ID: ALA3671181
Chembl Id: CHEMBL3671181
PubChem CID: 136618980
Max Phase: Preclinical
Molecular Formula: C24H28F3N5O2
Molecular Weight: 475.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(CC4CC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
Standard InChI: InChI=1S/C24H28F3N5O2/c1-14-9-20-18(21-19(22(33)29-20)11-28-32(21)13-16-3-4-16)10-17(14)23(34)31-8-7-30(15(2)12-31)6-5-24(25,26)27/h9-11,15-16H,3-8,12-13H2,1-2H3,(H,29,33)/t15-/m0/s1
Standard InChI Key: UKPGMUBNNLNLJD-HNNXBMFYSA-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: 475.52 | Molecular Weight (Monoisotopic): 475.2195 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| 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: 2.69 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.61 | Np Likeness Score: -1.58 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
