| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5284358
Max Phase: Preclinical
Molecular Formula: C20H20F6N8O2S
Molecular Weight: 550.49
Associated Items:
Representations
Canonical SMILES: CCc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@@H]2CO)n1
Standard InChI: InChI=1S/C20H20F6N8O2S/c1-2-13-29-10-33(31-13)8-14(36)34-4-3-32(7-12(34)9-35)16-15(30-18(37-16)20(24,25)26)11-5-27-17(28-6-11)19(21,22)23/h5-6,10,12,35H,2-4,7-9H2,1H3/t12-/m1/s1
Standard InChI Key: GHTORLCXAYWNJL-GFCCVEGCSA-N
Associated Targets(Human)
CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
KCNH2 Tclin HERG (29587 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CYP3A4 Tclin Cytochrome P450 3A4 (53859 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: 550.49 | Molecular Weight (Monoisotopic): 550.1334 | AlogP: 2.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.16 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.06 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -1.22 |
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):