isopropyl 4-(2-(6-(4-(ethylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)ethyl)piperidine-1-carboxylate

ID: ALA1093452

PubChem CID: 46885169

Max Phase: Preclinical

Molecular Formula: C22H36N4O5S

Molecular Weight: 468.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCS(=O)(=O)N1CCN(c2ccc(OCCC3CCN(C(=O)OC(C)C)CC3)cn2)CC1

Standard InChI:  InChI=1S/C22H36N4O5S/c1-4-32(28,29)26-14-12-24(13-15-26)21-6-5-20(17-23-21)30-16-9-19-7-10-25(11-8-19)22(27)31-18(2)3/h5-6,17-19H,4,7-16H2,1-3H3

Standard InChI Key:  IBGMGRIUOXKFRJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   14.7028  -19.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9923  -18.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.1308  -21.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1338  -20.5819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4188  -20.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7009  -20.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8492  -20.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5627  -20.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8510  -19.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2781  -20.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9917  -20.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2799  -19.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
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  5  6  2  0
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  7 12  1  0
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  9 10  1  0
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  7  8  1  0
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  1  2  2  0
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 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1093452

   Isopropyl 4-(2-(6-(4-(ethylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)ethyl)piperidine-1-carboxylate

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: 468.62

Molecular Weight (Monoisotopic): 468.2406

AlogP: 2.58

#Rotatable Bonds: 8

Polar Surface Area: 92.28

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 1.85

CX LogD: 1.84

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.79

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