| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3919363
Max Phase: Preclinical
Molecular Formula: C20H24Cl2N6O3S
Molecular Weight: 499.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)C(CCn2nccc2C#N)NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
Standard InChI: InChI=1S/C20H24Cl2N6O3S/c1-13-3-7-27(8-4-13)20(29)18(5-9-28-14(12-23)2-6-25-28)26-32(30,31)15-10-16(21)19(24)17(22)11-15/h2,6,10-11,13,18,26H,3-5,7-9,24H2,1H3
Standard InChI Key: AJOHGFSOOMQDMR-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 |
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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: 499.42 | Molecular Weight (Monoisotopic): 498.1008 | AlogP: 2.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 134.11 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 1.68 | CX LogP: 1.72 | CX LogD: 1.71 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.56 | Np Likeness Score: -1.70 |
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):