| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3671179
Max Phase: Preclinical
Molecular Formula: C25H30F3N5O3
Molecular Weight: 505.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2[nH]c(=O)c3cnn(C4CCOCC4)c3c2cc1C(=O)N1CCN(CCC(F)(F)F)[C@@H](C)C1
Standard InChI: InChI=1S/C25H30F3N5O3/c1-15-11-21-19(22-20(23(34)30-21)13-29-33(22)17-3-9-36-10-4-17)12-18(15)24(35)32-8-7-31(16(2)14-32)6-5-25(26,27)28/h11-13,16-17H,3-10,14H2,1-2H3,(H,30,34)/t16-/m0/s1
Standard InChI Key: IWTKQTWPBDOWMP-INIZCTEOSA-N
Associated Targets(non-human)
High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A 101 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 505.54 | Molecular Weight (Monoisotopic): 505.2301 | AlogP: 3.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.39 | CX LogP: 1.85 | CX LogD: 1.81 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.59 | Np Likeness Score: -1.48 |
References
| 1. (2014) Pyrazoloquinoline compound, |
Source
Source(1):