N-{1-[8-(2-Chlorophenyl)-9-(1-methyl-1H-pyrazol-3-yl)-9H-purin-6-yl]piperidin-4-yl}-3,4-difluorobenzene-1-sulfonamide

ID: ALA4476276

PubChem CID: 135156304

Max Phase: Preclinical

Molecular Formula: C26H23ClF2N8O2S

Molecular Weight: 585.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1ccc(-n2c(-c3ccccc3Cl)nc3c(N4CCC(NS(=O)(=O)c5ccc(F)c(F)c5)CC4)ncnc32)n1

Standard InChI:  InChI=1S/C26H23ClF2N8O2S/c1-35-11-10-22(33-35)37-24(18-4-2-3-5-19(18)27)32-23-25(30-15-31-26(23)37)36-12-8-16(9-13-36)34-40(38,39)17-6-7-20(28)21(29)14-17/h2-7,10-11,14-16,34H,8-9,12-13H2,1H3

Standard InChI Key:  DWPBGPAVKAXTBB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476276

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 585.04

Molecular Weight (Monoisotopic): 584.1321

AlogP: 4.09

#Rotatable Bonds: 6

Polar Surface Area: 110.83

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.96

CX Basic pKa: 2.73

CX LogP: 4.86

CX LogD: 4.85

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -2.10

References

1. Amato G, Wiethe R, Manke A, Vasukuttan V, Snyder R, Runyon S, Maitra R..  (2019)  Functionalized 6-(piperidin-1-yl)-8,9-diphenyl purines as inverse agonists of the CB1 receptor - SAR efforts towards selectivity and peripheralization.,  27  (16): [PMID:31301950] [10.1016/j.bmc.2019.07.002]

Source

Source(1):

• Scientific Literature