ID: ALA4440062
Chembl Id: CHEMBL4440062
PubChem CID: 155514462
Max Phase: Preclinical
Molecular Formula: C17H13F3N2O
Molecular Weight: 318.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(-c2cnc(-c3cccc(C(F)(F)F)c3)[nH]2)cc1
Standard InChI: InChI=1S/C17H13F3N2O/c1-23-14-7-5-11(6-8-14)15-10-21-16(22-15)12-3-2-4-13(9-12)17(18,19)20/h2-10H,1H3,(H,21,22)
Standard InChI Key: ALENXZROROKQMU-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: Unknown | 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: 318.30 | Molecular Weight (Monoisotopic): 318.0980 | AlogP: 4.77 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.91 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.58 | CX Basic pKa: 5.91 | CX LogP: 4.17 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -1.17 |
| 1. Bollenbach M, Lugnier C, Kremer M, Salvat E, Megat S, Bihel F, Bourguignon JJ, Barrot M, Schmitt M.. (2019) Design and synthesis of 3-aminophthalazine derivatives and structural analogues as PDE5 inhibitors: anti-allodynic effect against neuropathic pain in a mouse model., 177 [PMID:31158744] [10.1016/j.ejmech.2019.05.026] |
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