ID: ALA5283300
Chembl Id: CHEMBL5283300
Max Phase: Preclinical
Molecular Formula: C18H17N3O
Molecular Weight: 291.35
Associated Items:
Canonical SMILES: Cc1cccc(C2CC2C(=O)Nc2nc3ccccc3[nH]2)c1
Standard InChI: InChI=1S/C18H17N3O/c1-11-5-4-6-12(9-11)13-10-14(13)17(22)21-18-19-15-7-2-3-8-16(15)20-18/h2-9,13-14H,10H2,1H3,(H2,19,20,21,22)
Standard InChI Key: KKLDCFFHHFOJQG-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: 291.35 | Molecular Weight (Monoisotopic): 291.1372 | AlogP: 3.61 | #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: 3.90 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.77 | Np Likeness Score: -1.22 |
| 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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