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ID: ALA4245036
Max Phase: Preclinical
Molecular Formula: C23H22N4O2S
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CC2)nc1
Standard InChI: InChI=1S/C23H22N4O2S/c24-16-18-6-11-23(25-17-18)26-21-12-14-27(15-13-21)30(28,29)22-9-7-20(8-10-22)19-4-2-1-3-5-19/h1-11,17,21H,12-15H2,(H,25,26)
Standard InChI Key: TXDUSJXSAZBDRF-UHFFFAOYSA-N
Associated Targets(Human)
CCR7 Tchem C-C chemokine receptor type 7 (36 Activities)
CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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Associated Targets(non-human)
CCR6 C-C chemokine receptor type 6 (6 Activities)
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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 |
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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: 418.52 | Molecular Weight (Monoisotopic): 418.1463 | AlogP: 3.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.70 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.90 |
References
| 1. Tawaraishi T, Sakauchi N, Hidaka K, Yoshikawa K, Okui T, Kuno H, Chisaki I, Aso K.. (2018) Identification of a novel series of potent and selective CCR6 inhibitors as biological probes., 28 (18): [PMID:30098865] [10.1016/j.bmcl.2018.07.042] |
Source
Source(1):