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

ID: ALA4096567

PubChem CID: 137654122

Max Phase: Preclinical

Molecular Formula: C27H33N3O2S

Molecular Weight: 463.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)n1nc(CN2Cc3ccccc3S2(=O)=O)cc1-c1ccc(C2CCCCC2)cc1

Standard InChI:  InChI=1S/C27H33N3O2S/c1-27(2,3)30-25(22-15-13-21(14-16-22)20-9-5-4-6-10-20)17-24(28-30)19-29-18-23-11-7-8-12-26(23)33(29,31)32/h7-8,11-17,20H,4-6,9-10,18-19H2,1-3H3

Standard InChI Key:  KYSBXUISFUMGSC-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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  2 27  1  0
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 32 33  1  0
 22 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4096567

   ---

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: 463.65

Molecular Weight (Monoisotopic): 463.2293

AlogP: 6.06

#Rotatable Bonds: 4

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.91

CX Basic pKa: 1.50

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -0.80

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