1-(N-(4-fluoro-3-(trifluoromethyl)benzyl)-N-(3-methylbenzo[b]thiophen-2-yl)sulfamoyl)piperidine-4-carboxylic acid

ID: ALA5282082

Max Phase: Preclinical

Molecular Formula: C23H22F4N2O4S2

Molecular Weight: 530.57

Names and Identifiers

Canonical SMILES:  Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)N2CCC(C(=O)O)CC2)sc2ccccc12

Standard InChI:  InChI=1S/C23H22F4N2O4S2/c1-14-17-4-2-3-5-20(17)34-21(14)29(13-15-6-7-19(24)18(12-15)23(25,26)27)35(32,33)28-10-8-16(9-11-28)22(30)31/h2-7,12,16H,8-11,13H2,1H3,(H,30,31)

Standard InChI Key:  OVFDCTJFONNKBK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 34 33  1  0
 35 34  2  0
 29 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5282082

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.57

Molecular Weight (Monoisotopic): 530.0957

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 77.92

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.32

CX Basic pKa: ┄

CX LogP: 4.93

CX LogD: 1.99

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: -1.61

References

1. Pérez de Vega MJ, Gómez-Monterrey I, Ferrer-Montiel A, González-Muñiz R..  (2016)  Transient Receptor Potential Melastatin 8 Channel (TRPM8) Modulation: Cool Entryway for Treating Pain and Cancer.,  59  (22): [PMID:27437828] [10.1021/acs.jmedchem.6b00305]

Source

Source(1):

• Scientific Literature