S-tert-butyl 4-(5-fluoro-6-(2-methyl-6-(methylsulfonyl)pyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carbothioate

ID: ALA3326673

Chembl Id: CHEMBL3326673

PubChem CID: 118711781

Max Phase: Preclinical

Molecular Formula: C21H27FN4O5S2

Molecular Weight: 498.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC(C)(C)C)CC2)c1F

Standard InChI:  InChI=1S/C21H27FN4O5S2/c1-13-15(6-7-16(25-13)33(5,28)29)31-19-17(22)18(23-12-24-19)30-14-8-10-26(11-9-14)20(27)32-21(2,3)4/h6-7,12,14H,8-11H2,1-5H3

Standard InChI Key:  CFNBQAHYEWRUHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3326673

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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: 498.60

Molecular Weight (Monoisotopic): 498.1407

AlogP: 4.01

#Rotatable Bonds: 5

Polar Surface Area: 111.58

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.67

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.60

Np Likeness Score: -0.96

References

1. Buzard DJ, Kim SH, Lehmann J, Han S, Calderon I, Wong A, Kawasaki A, Narayanan S, Bhat R, Gharbaoui T, Lopez L, Yue D, Whelan K, Al-Shamma H, Unett DJ, Shu HH, Tung SF, Chang S, Chuang CF, Morgan M, Sadeque A, Chu ZL, Leonard JN, Jones RM..  (2014)  Discovery and optimization of 5-fluoro-4,6-dialkoxypyrimidine GPR119 agonists.,  24  (17): [PMID:25088191] [10.1016/j.bmcl.2014.06.071]

Source

Source(1):

• Scientific Literature