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Compounds
ALA3331464

6-Methyl-1-(2,4-dichlorophenyl)-N-(piperidinyl)-1,4-dihydrothieno[2',3'-4,5]cyclopenta[1,2c]pyrazole-3-carboxamide

ID: ALA3331464

Chembl Id: CHEMBL3331464

PubChem CID: 11503249

Max Phase: Preclinical

Molecular Formula: C21H20Cl2N4OS

Molecular Weight: 447.39

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2

Standard InChI: InChI=1S/C21H20Cl2N4OS/c1-12-9-14-18(29-12)11-15-19(21(28)25-26-7-3-2-4-8-26)24-27(20(14)15)17-6-5-13(22)10-16(17)23/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,25,28)

Standard InChI Key: LXRJVTLMBNYRCE-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3331464
3-(2,4-dichlorophenyl)-10-methyl-N-piperidin-1-yl-9-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,10-tetraene-5-carboxamide

Associated Targets(Human)

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

Associated Targets(non-human)

Cnr2 Cannabinoid CB2 receptor (862 Activities)

Discover Target: Cnr2

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

Cnr1 Cannabinoid CB1 receptor (739 Activities)

Discover Target: Cnr1

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: 447.39	Molecular Weight (Monoisotopic): 446.0735	AlogP: 5.25	#Rotatable Bonds: 3
Polar Surface Area: 50.16	Molecular Species: ACID	HBA: 5	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.28	CX Basic pKa: 1.53	CX LogP: 5.32	CX LogD: 2.09
Aromatic Rings: 3	Heavy Atoms: 29	QED Weighted: 0.47	Np Likeness Score: -1.71

References

1. Pinna G, Curzu MM, Dore A, Lazzari P, Ruiu S, Pau A, Murineddu G, Pinna GA.. (2014) Tricyclic pyrazoles part 7. Discovery of potent and selective dihydrothienocyclopentapyrazole derived CB2 ligands., 85 [PMID:25134064] [10.1016/j.ejmech.2014.08.042]

Source

Source(1):

Scientific Literature