N-Cyclohexyl({1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-9H-purin-6-yl]piperidin-4-yl}amino)sulfonamide

ID: ALA4476491

PubChem CID: 155538267

Max Phase: Preclinical

Molecular Formula: C28H31Cl2N7O2S

Molecular Weight: 600.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=S(=O)(NC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C28H31Cl2N7O2S/c29-19-10-12-22(13-11-19)37-26(23-8-4-5-9-24(23)30)33-25-27(31-18-32-28(25)37)36-16-14-21(15-17-36)35-40(38,39)34-20-6-2-1-3-7-20/h4-5,8-13,18,20-21,34-35H,1-3,6-7,14-17H2

Standard InChI Key:  KHTDHNGZARZUHG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4476491

   ---

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: 600.58

Molecular Weight (Monoisotopic): 599.1637

AlogP: 5.51

#Rotatable Bonds: 7

Polar Surface Area: 105.04

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.88

CX Basic pKa: 2.85

CX LogP: 5.61

CX LogD: 5.61

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.29

Np Likeness Score: -1.40

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