ID: ALA5268895
Chembl Id: CHEMBL5268895
Max Phase: Preclinical
Molecular Formula: C11H8F3N3O2S
Molecular Weight: 303.26
Associated Items:
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(-c3cccs3)n[nH]c2N1
Standard InChI: InChI=1S/C11H8F3N3O2S/c12-11(13,14)10(19)4-6(18)15-9-7(10)8(16-17-9)5-2-1-3-20-5/h1-3,19H,4H2,(H2,15,16,17,18)
Standard InChI Key: HHNWMCWWMWUTIC-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: 303.26 | Molecular Weight (Monoisotopic): 303.0289 | AlogP: 2.23 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.47 | CX Basic pKa: 1.43 | CX LogP: 1.52 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -1.09 |
| 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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