| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3942284
Max Phase: Preclinical
Molecular Formula: C23H27N5O3S
Molecular Weight: 453.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3cc[nH]c23)CC1
Standard InChI: InChI=1S/C23H27N5O3S/c1-17-8-13-28(14-9-17)23(29)20(10-15-27-12-3-5-19(27)16-24)26-32(30,31)21-6-2-4-18-7-11-25-22(18)21/h2-7,11-12,17,20,25-26H,8-10,13-15H2,1H3
Standard InChI Key: GBVLJBAWHKWOMX-UHFFFAOYSA-N
Associated Targets(Human)
C-C chemokine receptor type 10 178 Activities
Associated Targets(non-human)
C-C chemokine receptor type 10 13 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 453.57 | Molecular Weight (Monoisotopic): 453.1835 | AlogP: 2.84 | #Rotatable Bonds: 7 |
| Polar Surface Area: 110.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.85 | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.23 |
References
| 1. Abeywardane A, Caviness G, Choi Y, Cogan D, Gao A, Goldberg D, Heim-Riether A, Jeanfavre D, Klein E, Kowalski JA, Mao W, Miller C, Moss N, Ramsden P, Raymond E, Skow D, Smith-Keenan L, Snow RJ, Wu F, Wu JP, Yu Y.. (2016) N-Arylsulfonyl-α-amino carboxamides are potent and selective inhibitors of the chemokine receptor CCR10 that show efficacy in the murine DNFB model of contact hypersensitivity., 26 (21): [PMID:27692854] [10.1016/j.bmcl.2016.09.047] |
Source
Source(1):