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ID: ALA371829
Max Phase: Preclinical
Molecular Formula: C21H26ClN5O2S
Molecular Weight: 447.99
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/N=C(\NS(=O)(=O)N(C)C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
Standard InChI: InChI=1S/C21H26ClN5O2S/c1-15(2)26(4)30(28,29)25-21(23-3)27-14-19(16-8-6-5-7-9-16)20(24-27)17-10-12-18(22)13-11-17/h5-13,15,19H,14H2,1-4H3,(H,23,25)
Standard InChI Key: KJHFLHCKJCJDEL-UHFFFAOYSA-N
Associated Targets(Human)
CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)
CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
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ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)
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ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)
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ABCC1 Tchem Multidrug resistance-associated protein 1 (2587 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: 447.99 | Molecular Weight (Monoisotopic): 447.1496 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 4.70 | CX LogP: 3.55 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.90 |
References
| 1. Lange JH, van Stuivenberg HH, Veerman W, Wals HC, Stork B, Coolen HK, McCreary AC, Adolfs TJ, Kruse CG.. (2005) Novel 3,4-diarylpyrazolines as potent cannabinoid CB1 receptor antagonists with lower lipophilicity., 15 (21): [PMID:16140010] [10.1016/j.bmcl.2005.07.054] |
| 2. Wittgen HG, van den Heuvel JJ, van den Broek PH, Dinter-Heidorn H, Koenderink JB, Russel FG.. (2011) Cannabinoid type 1 receptor antagonists modulate transport activity of multidrug resistance-associated proteins MRP1, MRP2, MRP3, and MRP4., 39 (7): [PMID:21511945] [10.1124/dmd.110.037812] |
Source
Source(1):