| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800052
Max Phase: Preclinical
Molecular Formula: C23H20ClN3O5S
Molecular Weight: 485.95
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2ccc[n+]([O-])c2)C3=O)cc1
Standard InChI: InChI=1S/C23H20ClN3O5S/c1-23(2,3)14-6-8-16(9-7-14)33(31,32)25-18-11-10-17(24)19-20(18)22(29)27(21(19)28)15-5-4-12-26(30)13-15/h4-13,25H,1-3H3
Standard InChI Key: LJAZXZJKTNHUQR-UHFFFAOYSA-N
Associated Targets(Human)
CCR9 Tchem C-C chemokine receptor type 9 (785 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 485.95 | Molecular Weight (Monoisotopic): 485.0812 | AlogP: 3.87 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 0.49 | CX LogP: 2.73 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.34 | Np Likeness Score: -1.53 |
References
| 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] |
Source
Source(1):