ID: ALA4566048
Chembl Id: CHEMBL4566048
PubChem CID: 155550690
Max Phase: Preclinical
Molecular Formula: C17H13ClF3N3O
Molecular Weight: 367.76
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc(CNc2nnc(Cl)c3ccc(C(F)(F)F)cc23)cc1
Standard InChI: InChI=1S/C17H13ClF3N3O/c1-25-12-5-2-10(3-6-12)9-22-16-14-8-11(17(19,20)21)4-7-13(14)15(18)23-24-16/h2-8H,9H2,1H3,(H,22,24)
Standard InChI Key: MPINHSCEKVSVTB-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: 367.76 | Molecular Weight (Monoisotopic): 367.0699 | AlogP: 4.92 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.71 | CX LogP: 4.10 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.71 | Np Likeness Score: -1.15 |
| 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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