ID: ALA4453422
Chembl Id: CHEMBL4453422
PubChem CID: 9101029
Max Phase: Preclinical
Molecular Formula: C16H13ClF3NO
Molecular Weight: 327.73
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(NCCc1cccc(Cl)c1)c1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C16H13ClF3NO/c17-14-6-1-3-11(9-14)7-8-21-15(22)12-4-2-5-13(10-12)16(18,19)20/h1-6,9-10H,7-8H2,(H,21,22)
Standard InChI Key: JSMUBXIHPGRJAW-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: 327.73 | Molecular Weight (Monoisotopic): 327.0638 | AlogP: 4.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.54 | CX LogD: 4.54 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.89 | Np Likeness Score: -1.61 |
| 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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