ID: ALA3799381
Chembl Id: CHEMBL3799381
PubChem CID: 118197598
Max Phase: Preclinical
Molecular Formula: C23H21N3O4S
Molecular Weight: 435.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc3c2C(=O)N(c2cccnc2)C3=O)cc1
Standard InChI: InChI=1S/C23H21N3O4S/c1-23(2,3)15-9-11-17(12-10-15)31(29,30)25-19-8-4-7-18-20(19)22(28)26(21(18)27)16-6-5-13-24-14-16/h4-14,25H,1-3H3
Standard InChI Key: OGJSNZSJOJMCBV-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: 435.51 | Molecular Weight (Monoisotopic): 435.1253 | AlogP: 3.98 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.12 | CX Basic pKa: 4.01 | CX LogP: 3.39 | CX LogD: 3.01 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -1.64 |
| 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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