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ID: ALA5279308
Max Phase: Preclinical
Molecular Formula: C20H20F6N8O2S
Molecular Weight: 550.49
Associated Items:
Representations
Canonical SMILES: Cc1ncn(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3cnc(C(F)(F)F)nc3)C[C@H]2CCO)n1
Standard InChI: InChI=1S/C20H20F6N8O2S/c1-11-29-10-33(31-11)9-14(36)34-4-3-32(8-13(34)2-5-35)16-15(30-18(37-16)20(24,25)26)12-6-27-17(28-7-12)19(21,22)23/h6-7,10,13,35H,2-5,8-9H2,1H3/t13-/m1/s1
Standard InChI Key: FDZFVXKCJKOSRC-CYBMUJFWSA-N
Associated Targets(Human)
C-X-C chemokine receptor type 3 2736 Activities
HERG 29587 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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C-C chemokine receptor type 5 5640 Activities
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C-C chemokine receptor type 7 36 Activities
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C-X-C chemokine receptor type 4 3338 Activities
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C-X-C chemokine receptor type 5 187 Activities
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C-X-C chemokine receptor type 6 264 Activities
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Formyl peptide receptor 1 1372 Activities
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Lipoxin A4 receptor 3472 Activities
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C3a anaphylatoxin chemotactic receptor 750 Activities
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G-protein coupled receptor ChemR23 447 Activities
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Cytochrome P450 2C9 32119 Activities
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P-glycoprotein 1 14716 Activities
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Solute carrier organic anion transporter family member 1B1 2672 Activities
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Solute carrier organic anion transporter family member 1B3 2517 Activities
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ATP-binding cassette sub-family G member 2 4927 Activities
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Associated Targets(non-human)
C-X-C chemokine receptor type 3 96 Activities
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C-X-C chemokine receptor type 3 21 Activities
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C-X-C chemokine receptor type 3 3 Activities
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Mus musculus 284745 Activities
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NIH3T3 5395 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: 550.49 | Molecular Weight (Monoisotopic): 550.1334 | AlogP: 2.64 | #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: 2.14 | CX LogP: 2.18 | CX LogD: 2.18 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.47 | Np Likeness Score: -1.15 |
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):