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ID: ALA4250007
Max Phase: Preclinical
Molecular Formula: C25H24F3N3O3S
Molecular Weight: 503.55
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)cc1
Standard InChI: InChI=1S/C25H24F3N3O3S/c26-25(27,28)19-7-14-23(30-15-19)31-20-8-12-22(13-9-20)35(33,34)21-10-5-17(6-11-21)16-1-3-18(4-2-16)24(29)32/h1-7,10-11,14-15,20,22H,8-9,12-13H2,(H2,29,32)(H,30,31)/t20-,22-
Standard InChI Key: FOKDJWFFZGBSDO-AQYVVDRMSA-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: 503.55 | Molecular Weight (Monoisotopic): 503.1490 | AlogP: 5.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 4.25 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: -1.45 |
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):