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Compounds
ALA371829

3,4-diarylpyrazoline derivative

ID: ALA371829

Chembl Id: CHEMBL371829

PubChem CID: 44403115

Max Phase: Preclinical

Molecular Formula: C21H26ClN5O2S

Molecular Weight: 447.99

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

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

Alternative Forms

Parent:

ALA371829
5-(4-chlorophenyl)-N'-methyl-N-[methyl(propan-2-yl)sulfamoyl]-4-phenyl-3,4-dihydropyrazole-2-carboximidamide

Associated Targets(Human)

CNR1 Tclin Cannabinoid CB1 receptor (20913 Activities)

Discover Target: CNR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)

Discover Target: CNR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC2 Tchem Canalicular multispecific organic anion transporter 1 (1191 Activities)

Discover Target: ABCC2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC4 Tchem Multidrug resistance-associated protein 4 (785 Activities)

Discover Target: ABCC4

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ABCC1 Tchem Multidrug resistance-associated protein 1 (2587 Activities)

Discover Target: ABCC1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated 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: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
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):

Scientific Literature