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ID: ALA196989
Max Phase: Preclinical
Molecular Formula: C21H24ClN5O2S
Molecular Weight: 445.98
Molecule Type: Small molecule
Associated Items:
ID: ALA196989
Max Phase: Preclinical
Molecular Formula: C21H24ClN5O2S
Molecular Weight: 445.98
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/N=C(\NS(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
Standard InChI: InChI=1S/C21H24ClN5O2S/c1-23-21(25-30(28,29)26-13-5-6-14-26)27-15-19(16-7-3-2-4-8-16)20(24-27)17-9-11-18(22)12-10-17/h2-4,7-12,19H,5-6,13-15H2,1H3,(H,23,25)
Standard InChI Key: VFBQYYRPOZMAQL-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 445.98 | Molecular Weight (Monoisotopic): 445.1339 | AlogP: 3.06 | #Rotatable Bonds: 4 |
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: 9.54 | CX Basic pKa: 4.68 | CX LogP: 3.18 | CX LogD: 3.18 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -0.99 |
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] |
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