ID: ALA5282947
Chembl Id: CHEMBL5282947
Max Phase: Preclinical
Molecular Formula: C17H15N3O
Molecular Weight: 277.33
Associated Items:
Canonical SMILES: O=C(Nc1nc2ccccc2[nH]1)C1CC1c1ccccc1
Standard InChI: InChI=1S/C17H15N3O/c21-16(13-10-12(13)11-6-2-1-3-7-11)20-17-18-14-8-4-5-9-15(14)19-17/h1-9,12-13H,10H2,(H2,18,19,20,21)
Standard InChI Key: XSIZKMVNFSTJAG-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: | 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: 277.33 | Molecular Weight (Monoisotopic): 277.1215 | AlogP: 3.31 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.84 | CX Basic pKa: 2.55 | CX LogP: 3.38 | CX LogD: 3.37 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.77 | Np Likeness Score: -1.01 |
| 1. Meduri B, Pujar GV, Durai Ananda Kumar T, Akshatha HS, Sethu AK, Singh M, Kanagarla A, Mathew B.. (2021) Lysophosphatidic acid (LPA) receptor modulators: Structural features and recent development., 222 [PMID:34126459] [10.1016/j.ejmech.2021.113574] |
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