ID: ALA5271203
Chembl Id: CHEMBL5271203
Max Phase: Preclinical
Molecular Formula: C13H9BrF3N3O2
Molecular Weight: 376.13
Associated Items:
Canonical SMILES: O=C1CC(O)(C(F)(F)F)c2c(-c3cccc(Br)c3)n[nH]c2N1
Standard InChI: InChI=1S/C13H9BrF3N3O2/c14-7-3-1-2-6(4-7)10-9-11(20-19-10)18-8(21)5-12(9,22)13(15,16)17/h1-4,22H,5H2,(H2,18,19,20,21)
Standard InChI Key: KDRCYJYGFWZVIO-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: 376.13 | Molecular Weight (Monoisotopic): 374.9830 | AlogP: 2.93 | #Rotatable Bonds: 1 |
| Polar Surface Area: 78.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.85 | CX Basic pKa: 2.06 | CX LogP: 2.52 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.71 |
| 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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