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ID: ALA3980161
Max Phase: Preclinical
Molecular Formula: C25H25F3N10O2S
Molecular Weight: 586.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(-c5noc(C)n5)cc4[nH]3)C[C@H]2C)n1
Standard InChI: InChI=1S/C25H25F3N10O2S/c1-12-10-36(7-8-37(12)19(39)11-38-14(3)29-13(2)34-38)23-20(33-24(41-23)25(26,27)28)22-31-17-6-5-16(9-18(17)32-22)21-30-15(4)40-35-21/h5-6,9,12H,7-8,10-11H2,1-4H3,(H,31,32)/t12-/m1/s1
Standard InChI Key: SXYUBRILLHMIAQ-GFCCVEGCSA-N
Associated Targets(Human)
CXCR3 Tchem C-X-C chemokine receptor type 3 (2736 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)
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PDE5A Tclin Phosphodiesterase 5A (5113 Activities)
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CCR1 Tchem C-C chemokine receptor type 1 (1730 Activities)
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CCR2 Tchem C-C chemokine receptor type 2 (5628 Activities)
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CCR3 Tchem C-C chemokine receptor type 3 (1666 Activities)
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CCR6 Tchem C-C chemokine receptor type 6 (388 Activities)
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CXCR4 Tclin C-X-C chemokine receptor type 4 (3338 Activities)
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CXCR5 Tchem C-X-C chemokine receptor type 5 (187 Activities)
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ACKR3 Tchem C-X-C chemokine receptor type 7 (1102 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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Hepatocyte (2737 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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: 586.60 | Molecular Weight (Monoisotopic): 586.1835 | AlogP: 4.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 134.75 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.69 | CX Basic pKa: 3.56 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 5 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -1.87 |
References
| 1. (2016) 4-(benzoimidazol-2-yl)-thiazole compounds and related aza derivatives, |
| 2. Caroff E, Meyer EA, Äänismaa P, Froidevaux S, Keller M, Piali L.. (2022) Design, Synthesis, and Pharmacological Evaluation of Benzimidazolo-thiazoles as Potent CXCR3 Antagonists with Therapeutic Potential in Autoimmune Diseases: Discovery of ACT-672125., 65 (17.0): [PMID:35969159] [10.1021/acs.jmedchem.2c00676] |
Source
Source(2):