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

ID: ALA3331463

Chembl Id: CHEMBL3331463

PubChem CID: 118713752

Max Phase: Preclinical

Molecular Formula: C22H22Cl2N4OS

Molecular Weight: 461.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2c(s1)Cc1c(C(=O)NN3CCCCCC3)nn(-c3ccc(Cl)cc3Cl)c1-2

Standard InChI:  InChI=1S/C22H22Cl2N4OS/c1-13-10-15-19(30-13)12-16-20(22(29)26-27-8-4-2-3-5-9-27)25-28(21(15)16)18-7-6-14(23)11-17(18)24/h6-7,10-11H,2-5,8-9,12H2,1H3,(H,26,29)

Standard InChI Key:  ZURDALMMKPPUIY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3331463

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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

Calculated Properties

Molecular Weight: 461.42

Molecular Weight (Monoisotopic): 460.0891

AlogP: 5.64

#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: 3.29

CX Basic pKa: 1.99

CX LogP: 5.69

CX LogD: 2.54

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.43

Np Likeness Score: -1.66

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