ID: ALA3671189
Chembl Id: CHEMBL3671189
PubChem CID: 136152672
Max Phase: Preclinical
Molecular Formula: C24H29FN4O4
Molecular Weight: 456.52
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn([C@H]4CCOC4)c3c2cc1C(=O)N1CCC(OC[C@@H](C)F)CC1
Standard InChI: InChI=1S/C24H29FN4O4/c1-14-9-21-19(22-20(23(30)27-21)11-26-29(22)16-5-8-32-13-16)10-18(14)24(31)28-6-3-17(4-7-28)33-12-15(2)25/h9-11,15-17H,3-8,12-13H2,1-2H3,(H,27,30)/t15-,16+/m1/s1
Standard InChI Key: NBIDPPNVCFEPLC-CVEARBPZSA-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: 456.52 | Molecular Weight (Monoisotopic): 456.2173 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.45 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.38 | CX LogD: 1.38 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.64 | Np Likeness Score: -1.12 |
| 1. (2014) Pyrazoloquinoline compound, |
Source(1):
