ID: ALA3799583
Chembl Id: CHEMBL3799583
PubChem CID: 118204585
Max Phase: Preclinical
Molecular Formula: C20H12F3N3O5S
Molecular Weight: 463.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2C(=O)N1c1cccnc1
Standard InChI: InChI=1S/C20H12F3N3O5S/c21-20(22,23)31-13-6-8-14(9-7-13)32(29,30)25-16-5-1-4-15-17(16)19(28)26(18(15)27)12-3-2-10-24-11-12/h1-11,25H
Standard InChI Key: YYRIKAFSDFNFNU-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: Small molecule | 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: 463.39 | Molecular Weight (Monoisotopic): 463.0450 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.13 | CX Basic pKa: 4.01 | CX LogP: 3.28 | CX LogD: 2.90 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.66 |
| 1. Kalindjian SB, Kadnur SV, Hewson CA, Venkateshappa C, Juluri S, Kristam R, Kulkarni B, Mohammed Z, Saxena R, Viswanadhan VN, Aiyar J, McVey D.. (2016) A New Series of Orally Bioavailable Chemokine Receptor 9 (CCR9) Antagonists; Possible Agents for the Treatment of Inflammatory Bowel Disease., 59 (7): [PMID:26987013] [10.1021/acs.jmedchem.5b01840] |
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