ID: ALA5266099
Chembl Id: CHEMBL5266099
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O
Molecular Weight: 345.32
Associated Items:
Canonical SMILES: O=C(Nc1nc2cc(C(F)(F)F)ccc2[nH]1)C1CC1c1ccccc1
Standard InChI: InChI=1S/C18H14F3N3O/c19-18(20,21)11-6-7-14-15(8-11)23-17(22-14)24-16(25)13-9-12(13)10-4-2-1-3-5-10/h1-8,12-13H,9H2,(H2,22,23,24,25)
Standard InChI Key: FWLLGFWJIGDNEX-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: 345.32 | Molecular Weight (Monoisotopic): 345.1089 | AlogP: 4.32 | #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: 8.83 | CX Basic pKa: 2.34 | CX LogP: 4.26 | CX LogD: 4.25 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -1.34 |
| 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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