ID: ALA4550002
Chembl Id: CHEMBL4550002
PubChem CID: 155550288
Max Phase: Preclinical
Molecular Formula: C17H15F3N2O2
Molecular Weight: 336.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(Cn2c(=O)c3cc(C(F)(F)F)ccc3n2C)cc1
Standard InChI: InChI=1S/C17H15F3N2O2/c1-21-15-8-5-12(17(18,19)20)9-14(15)16(23)22(21)10-11-3-6-13(24-2)7-4-11/h3-9H,10H2,1-2H3
Standard InChI Key: TYLZHKJEXXUWKP-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: 336.31 | Molecular Weight (Monoisotopic): 336.1086 | AlogP: 3.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 36.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -1.04 |
| 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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