| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3908230
Max Phase: Preclinical
Molecular Formula: C19H24Cl2N6O5S
Molecular Weight: 519.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)C(CCn2ccnc2[N+](=O)[O-])NS(=O)(=O)c2cc(Cl)c(N)c(Cl)c2)CC1
Standard InChI: InChI=1S/C19H24Cl2N6O5S/c1-12-2-6-25(7-3-12)18(28)16(4-8-26-9-5-23-19(26)27(29)30)24-33(31,32)13-10-14(20)17(22)15(21)11-13/h5,9-12,16,24H,2-4,6-8,22H2,1H3
Standard InChI Key: FVJCVTWWUJRNDE-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: 519.41 | Molecular Weight (Monoisotopic): 518.0906 | AlogP: 2.68 | #Rotatable Bonds: 8 |
| Polar Surface Area: 153.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.50 | CX Basic pKa: 0.44 | CX LogP: 2.24 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.30 |
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):