| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277205
Max Phase: Preclinical
Molecular Formula: C22H24F6N8OS
Molecular Weight: 562.54
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN(c2sc(C(F)(F)F)nc2-c2cnc(C(F)(F)F)nc2)CCN1C(=O)Cn1cnc(C(C)(C)C)n1
Standard InChI: InChI=1S/C22H24F6N8OS/c1-12-9-34(5-6-36(12)14(37)10-35-11-31-17(33-35)20(2,3)4)16-15(32-19(38-16)22(26,27)28)13-7-29-18(30-8-13)21(23,24)25/h7-8,11-12H,5-6,9-10H2,1-4H3/t12-/m1/s1
Standard InChI Key: GHQQXFVYIYQRDG-GFCCVEGCSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
HERG 29587 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: | 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: 562.54 | Molecular Weight (Monoisotopic): 562.1698 | AlogP: 4.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.93 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.92 | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.44 | Np Likeness Score: -1.33 |
References
| 1. Meyer EA, Äänismaa P, Ertel EA, Hühn E, Strasser DS, Rey M, Murphy MJ, Martinic MM, Pouzol L, Froidevaux S, Keller MP, Caroff E.. (2023) Discovery of Clinical Candidate ACT-777991, a Potent CXCR3 Antagonist for Antigen-Driven and Inflammatory Pathologies., 66 (6): [PMID:36883854] [10.1021/acs.jmedchem.3c00074] |
Source
Source(1):