ID: ALA5271020
Chembl Id: CHEMBL5271020
Max Phase: Preclinical
Molecular Formula: C14H12F3N3O3
Molecular Weight: 327.26
Associated Items:
Canonical SMILES: COc1ccc(-c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)cc1
Standard InChI: InChI=1S/C14H12F3N3O3/c1-23-8-4-2-7(3-5-8)11-10-12(20-19-11)18-9(21)6-13(10,22)14(15,16)17/h2-5,22H,6H2,1H3,(H2,18,19,20,21)
Standard InChI Key: BSVVSZOFHILKQG-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: 327.26 | Molecular Weight (Monoisotopic): 327.0831 | AlogP: 2.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 87.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: 2.15 | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.79 | Np Likeness Score: -0.42 |
| 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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