ID: ALA3800355
Chembl Id: CHEMBL3800355
PubChem CID: 118204918
Max Phase: Preclinical
Molecular Formula: C24H19ClN4O4S
Molecular Weight: 494.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(c2cncc(C#N)c2)C3=O)cc1
Standard InChI: InChI=1S/C24H19ClN4O4S/c1-24(2,3)15-4-6-17(7-5-15)34(32,33)28-19-9-8-18(25)20-21(19)23(31)29(22(20)30)16-10-14(11-26)12-27-13-16/h4-10,12-13,28H,1-3H3
Standard InChI Key: OUTLHOXZYJGDEE-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: 494.96 | Molecular Weight (Monoisotopic): 494.0816 | AlogP: 4.51 | #Rotatable Bonds: 4 |
| Polar Surface Area: 120.23 | 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: 0.28 | CX LogP: 3.85 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.53 | 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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