furan-2-yl(4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidin-1-yl)methanone

ID: ALA1089837

PubChem CID: 46885048

Max Phase: Preclinical

Molecular Formula: C23H32N4O5S

Molecular Weight: 476.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)c4ccco4)CC3)cn2)CC1

Standard InChI:  InChI=1S/C23H32N4O5S/c1-2-16-33(29,30)27-13-11-25(12-14-27)22-6-5-20(17-24-22)32-18-19-7-9-26(10-8-19)23(28)21-4-3-15-31-21/h3-6,15,17,19H,2,7-14,16,18H2,1H3

Standard InChI Key:  JHFKKMFMYPSKOV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1089837

   Furan-2-yl(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: 476.60

Molecular Weight (Monoisotopic): 476.2093

AlogP: 2.47

#Rotatable Bonds: 8

Polar Surface Area: 96.19

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: 1.53

CX LogD: 1.52

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -2.17

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