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

ID: ALA1089839

PubChem CID: 46885050

Max Phase: Preclinical

Molecular Formula: C28H41N5O4S

Molecular Weight: 543.73

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)cn2)CC1

Standard InChI:  InChI=1S/C28H41N5O4S/c1-4-19-38(35,36)33-17-15-31(16-18-33)27-10-9-26(20-29-27)37-21-23-11-13-32(14-12-23)28(34)30-25-7-5-24(6-8-25)22(2)3/h5-10,20,22-23H,4,11-19,21H2,1-3H3,(H,30,34)

Standard InChI Key:  ZCLFJHMMUILSLE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1089839

   N-(4-isopropylphenyl)-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: 543.73

Molecular Weight (Monoisotopic): 543.2879

AlogP: 4.39

#Rotatable Bonds: 9

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: 13.73

CX Basic pKa: 5.73

CX LogP: 3.77

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.50

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