2-[{1-(tert-Butyl)-5-(4-piperidin-1-yl-phenyl)-1H-pyrazol-3-yl}methyl]-2,3-dihydrobenzo[d]isothiazole 1,1-dioxide

ID: ALA4069336

PubChem CID: 137634068

Max Phase: Preclinical

Molecular Formula: C26H32N4O2S

Molecular Weight: 464.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1nc(CN2Cc3ccccc3S2(=O)=O)cc1-c1ccc(C2CCNCC2)cc1

Standard InChI:  InChI=1S/C26H32N4O2S/c1-26(2,3)30-24(21-10-8-19(9-11-21)20-12-14-27-15-13-20)16-23(28-30)18-29-17-22-6-4-5-7-25(22)33(29,31)32/h4-11,16,20,27H,12-15,17-18H2,1-3H3

Standard InChI Key:  AOPHJLXVCLRNSP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   11.2998   -4.9455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.7437   -9.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4069336

   ---

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: 464.64

Molecular Weight (Monoisotopic): 464.2246

AlogP: 4.48

#Rotatable Bonds: 4

Polar Surface Area: 67.23

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.92

CX Basic pKa: 10.06

CX LogP: 3.64

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.74

References

1. Hong JR, Choi YJ, Keum G, Nam G..  (2017)  Synthesis and diabetic neuropathic pain-alleviating effects of 2N-(pyrazol-3-yl)methylbenzo[d]isothiazole-1,1-dioxide derivatives.,  25  (17): [PMID:28720324] [10.1016/j.bmc.2017.07.008]

Source

Source(1):

• Scientific Literature