ID: ALA4540282
Chembl Id: CHEMBL4540282
PubChem CID: 57276806
Max Phase: Preclinical
Molecular Formula: C16H12ClN3
Molecular Weight: 281.75
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Clc1cccc(Nc2ccc(-c3ccccc3)nn2)c1
Standard InChI: InChI=1S/C16H12ClN3/c17-13-7-4-8-14(11-13)18-16-10-9-15(19-20-16)12-5-2-1-3-6-12/h1-11H,(H,18,20)
Standard InChI Key: UDFPXGXGVRAUBU-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: 281.75 | Molecular Weight (Monoisotopic): 281.0720 | AlogP: 4.54 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.81 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.69 | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.77 | Np Likeness Score: -1.90 |
| 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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