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

ID: ALA1093453

PubChem CID: 46885170

Max Phase: Preclinical

Molecular Formula: C23H38N4O5S

Molecular Weight: 482.65

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H38N4O5S/c1-4-17-33(29,30)27-14-12-25(13-15-27)22-6-5-21(18-24-22)31-16-9-20-7-10-26(11-8-20)23(28)32-19(2)3/h5-6,18-20H,4,7-17H2,1-3H3

Standard InChI Key:  ATWCWUVYNZSTIK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1093453

   Isopropyl 4-(2-(6-(4-(propylsulfonyl)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: 482.65

Molecular Weight (Monoisotopic): 482.2563

AlogP: 2.97

#Rotatable Bonds: 9

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: 2.37

CX LogD: 2.37

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.77

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