ID: ALA3800183
Max Phase: Preclinical
Molecular Formula: C25H24ClN3O5S
Molecular Weight: 514.00
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOc1cncc(N2C(=O)c3c(Cl)ccc(NS(=O)(=O)c4ccc(C(C)(C)C)cc4)c3C2=O)c1
Standard InChI: InChI=1S/C25H24ClN3O5S/c1-5-34-17-12-16(13-27-14-17)29-23(30)21-19(26)10-11-20(22(21)24(29)31)28-35(32,33)18-8-6-15(7-9-18)25(2,3)4/h6-14,28H,5H2,1-4H3
Standard InChI Key: NBAUJRSKYNXFHS-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: 514.00 | Molecular Weight (Monoisotopic): 513.1125 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 105.67 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 3.63 | CX LogP: 4.19 | CX LogD: 3.82 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.46 | Np Likeness Score: -1.65 |
| 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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