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ID: ALA4245355
Max Phase: Preclinical
Molecular Formula: C24H23F3N4O3S
Molecular Weight: 504.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(-c2ccc(S(=O)(=O)[C@H]3CC[C@H](Nc4ccc(C(F)(F)F)cn4)CC3)cc2)cn1
Standard InChI: InChI=1S/C24H23F3N4O3S/c25-24(26,27)17-4-12-22(30-14-17)31-18-5-9-20(10-6-18)35(33,34)19-7-1-15(2-8-19)16-3-11-21(23(28)32)29-13-16/h1-4,7-8,11-14,18,20H,5-6,9-10H2,(H2,28,32)(H,30,31)/t18-,20-
Standard InChI Key: ZHRLWDAVZIRIHH-KESTWPANSA-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: 504.53 | Molecular Weight (Monoisotopic): 504.1443 | AlogP: 4.46 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 3.42 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.46 |
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):