ID: ALA4464772
Chembl Id: CHEMBL4464772
PubChem CID: 155530519
Max Phase: Preclinical
Molecular Formula: C17H16F3NO2
Molecular Weight: 323.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cccc(CCNC(=O)c2cccc(C(F)(F)F)c2)c1
Standard InChI: InChI=1S/C17H16F3NO2/c1-23-15-7-2-4-12(10-15)8-9-21-16(22)13-5-3-6-14(11-13)17(18,19)20/h2-7,10-11H,8-9H2,1H3,(H,21,22)
Standard InChI Key: XMWVCRMCWRESGX-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: 323.31 | Molecular Weight (Monoisotopic): 323.1133 | AlogP: 3.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 38.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -1.25 |
| 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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