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ID: ALA5291251
Max Phase: Preclinical
Molecular Formula: C20H19F6N7O2S
Molecular Weight: 535.47
Associated Items:
Representations
Canonical SMILES: Cc1ccn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CO)n1
Standard InChI: InChI=1S/C20H19F6N7O2S/c1-11-2-3-32(30-11)9-14(35)33-5-4-31(8-13(33)10-34)16-15(29-18(36-16)20(24,25)26)12-6-27-17(28-7-12)19(21,22)23/h2-3,6-7,13,34H,4-5,8-10H2,1H3/t13-/m0/s1
Standard InChI Key: GQQMDOGXIJRPDK-ZDUSSCGKSA-N
Associated Targets(Human)
CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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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 |
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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: 535.47 | Molecular Weight (Monoisotopic): 535.1225 | AlogP: 2.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.31 | CX LogP: 2.46 | CX LogD: 2.46 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.50 | Np Likeness Score: -1.36 |
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):