| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3800309
Max Phase: Preclinical
Molecular Formula: C25H25N3O4S
Molecular Weight: 463.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c2c1C(=O)N(Cc1cccnc1)C2=O
Standard InChI: InChI=1S/C25H25N3O4S/c1-16-7-12-20(27-33(31,32)19-10-8-18(9-11-19)25(2,3)4)22-21(16)23(29)28(24(22)30)15-17-6-5-13-26-14-17/h5-14,27H,15H2,1-4H3
Standard InChI Key: RMJCEGLNPZWTPU-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: 463.56 | Molecular Weight (Monoisotopic): 463.1566 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.44 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.19 | CX Basic pKa: 4.58 | CX LogP: 3.51 | CX LogD: 3.04 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.57 | Np Likeness Score: -1.46 |
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):