O-1-methylcyclopropyl 4-(5-fluoro-6-(2-methyl-6-(methylsulfonyl)pyridin-3-yloxy)pyrimidin-4-yloxy)piperidine-1-carbothioate

ID: ALA3326678

Chembl Id: CHEMBL3326678

PubChem CID: 118711786

Max Phase: Preclinical

Molecular Formula: C21H25FN4O5S2

Molecular Weight: 496.59

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=S)OC3(C)CC3)CC2)c1F

Standard InChI:  InChI=1S/C21H25FN4O5S2/c1-13-15(4-5-16(25-13)33(3,27)28)30-19-17(22)18(23-12-24-19)29-14-6-10-26(11-7-14)20(32)31-21(2)8-9-21/h4-5,12,14H,6-11H2,1-3H3

Standard InChI Key:  JZQFBLJEGDTXMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3326678

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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: 496.59

Molecular Weight (Monoisotopic): 496.1250

AlogP: 3.21

#Rotatable Bonds: 6

Polar Surface Area: 103.74

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: 2.58

CX LogD: 2.58

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.55

Np Likeness Score: -0.56

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