| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3945769
Max Phase: Preclinical
Molecular Formula: C24H29N5O3S
Molecular Weight: 467.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(C(=O)C(CCn2cccc2C#N)NS(=O)(=O)c2cccc3c2ccn3C)CC1
Standard InChI: InChI=1S/C24H29N5O3S/c1-18-8-14-29(15-9-18)24(30)21(11-16-28-12-4-5-19(28)17-25)26-33(31,32)23-7-3-6-22-20(23)10-13-27(22)2/h3-7,10,12-13,18,21,26H,8-9,11,14-16H2,1-2H3
Standard InChI Key: GJBZOFJQFQXZEW-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 |
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Properties
| Molecular Weight: 467.60 | Molecular Weight (Monoisotopic): 467.1991 | AlogP: 2.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.39 |
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):