N-cyclohexyl-4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxamide

ID: ALA1092657

PubChem CID: 46884988

Max Phase: Preclinical

Molecular Formula: C25H41N5O4S

Molecular Weight: 507.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)NC4CCCCC4)CC3)cn2)CC1

Standard InChI:  InChI=1S/C25H41N5O4S/c1-2-18-35(32,33)30-16-14-28(15-17-30)24-9-8-23(19-26-24)34-20-21-10-12-29(13-11-21)25(31)27-22-6-4-3-5-7-22/h8-9,19,21-22H,2-7,10-18,20H2,1H3,(H,27,31)

Standard InChI Key:  UWZMWQPVUDFMAB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   16.0766   -5.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7914   -5.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.2230   -5.8466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9368   -5.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.7881   -7.9076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5053   -6.6717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2209   -2.9475    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5049   -3.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6333   -2.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8042   -2.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7919   -2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0760   -3.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.2055   -9.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9233   -9.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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  7 12  1  0
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  1  7  1  0
 24 26  2  0
  6  1  1  0
 24 27  2  0
  4 13  1  0
 25 28  1  0
  7  8  1  0
 28 29  1  0
 13 14  1  0
 22 30  1  0
 30 31  1  0
  1  2  2  0
 14 15  1  0
 15 16  1  0
  3  4  2  0
 30 35  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1092657

   N-cyclohexyl-4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidine-1-carboxamide

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: 507.70

Molecular Weight (Monoisotopic): 507.2879

AlogP: 3.08

#Rotatable Bonds: 8

Polar Surface Area: 95.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.58

Np Likeness Score: -2.04

References

1. Wu Y, Kuntz JD, Carpenter AJ, Fang J, Sauls HR, Gomez DJ, Ammala C, Xu Y, Hart S, Tadepalli S..  (2010)  2,5-Disubstituted pyridines as potent GPR119 agonists.,  20  (8): [PMID:20227877] [10.1016/j.bmcl.2010.02.083]

Source

Source(1):

• Scientific Literature