morpholino(4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidin-1-yl)methanone

ID: ALA1089838

PubChem CID: 46885049

Max Phase: Preclinical

Molecular Formula: C23H37N5O5S

Molecular Weight: 495.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)N4CCOCC4)CC3)cn2)CC1

Standard InChI:  InChI=1S/C23H37N5O5S/c1-2-17-34(30,31)28-11-9-25(10-12-28)22-4-3-21(18-24-22)33-19-20-5-7-26(8-6-20)23(29)27-13-15-32-16-14-27/h3-4,18,20H,2,5-17,19H2,1H3

Standard InChI Key:  PNLYWRXTTZTKPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   23.8803  -14.8259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5959  -11.1016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0083  -10.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1792  -10.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1669  -11.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4510  -11.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4489  -16.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.1568  -17.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  1  0
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 32 33  1  0
 33 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1089838

   Morpholino(4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidin-1-yl)methanone

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: 495.65

Molecular Weight (Monoisotopic): 495.2515

AlogP: 1.49

#Rotatable Bonds: 7

Polar Surface Area: 95.52

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 0.51

CX LogD: 0.50

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.57

Np Likeness Score: -2.01

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