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

ID: ALA3331461

Chembl Id: CHEMBL3331461

PubChem CID: 118713750

Max Phase: Preclinical

Molecular Formula: C22H21Cl2N3OS

Molecular Weight: 446.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc2c(s1)Cc1c(C(=O)NC3CCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2

Standard InChI:  InChI=1S/C22H21Cl2N3OS/c1-12-9-15-19(29-12)11-16-20(22(28)25-14-5-3-2-4-6-14)26-27(21(15)16)18-8-7-13(23)10-17(18)24/h7-10,14H,2-6,11H2,1H3,(H,25,28)

Standard InChI Key:  KAEOTPXMYLFTAK-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3331461

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Associated Targets(Human)

CNR2 Tchem Cannabinoid CB2 receptor (16942 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Cnr2 Cannabinoid CB2 receptor (862 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Cnr1 Cannabinoid CB1 receptor (739 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 446.40Molecular Weight (Monoisotopic): 445.0782AlogP: 6.18#Rotatable Bonds: 3
Polar Surface Area: 46.92Molecular Species: ACIDHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.50CX Basic pKa: CX LogP: 6.77CX LogD: 3.45
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.41Np Likeness Score: -1.69

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