| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3800062
Max Phase: Preclinical
Molecular Formula: C24H22ClN3O4S
Molecular Weight: 483.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ncccc1N1C(=O)c2c(Cl)ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2C1=O
Standard InChI: InChI=1S/C24H22ClN3O4S/c1-14-19(6-5-13-26-14)28-22(29)20-17(25)11-12-18(21(20)23(28)30)27-33(31,32)16-9-7-15(8-10-16)24(2,3)4/h5-13,27H,1-4H3
Standard InChI Key: RXGOKEYFCXLXEW-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome (8277 Activities)
CCR9 Tchem C-C chemokine receptor type 9 (785 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Mus musculus (284745 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 483.98 | Molecular Weight (Monoisotopic): 483.1020 | AlogP: 4.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 4.88 | CX LogP: 4.13 | CX LogD: 3.75 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -1.43 |
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):