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

ID: ALA3326674

Chembl Id: CHEMBL3326674

PubChem CID: 118711782

Max Phase: Preclinical

Molecular Formula: C20H23FN4O5S2

Molecular Weight: 482.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CC3)CC2)c1F

Standard InChI:  InChI=1S/C20H23FN4O5S2/c1-12-15(5-6-16(24-12)32(2,27)28)30-19-17(21)18(22-11-23-19)29-13-7-9-25(10-8-13)20(26)31-14-3-4-14/h5-6,11,13-14H,3-4,7-10H2,1-2H3

Standard InChI Key:  GSUTYUFKAGTCBT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3326674

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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: 482.56

Molecular Weight (Monoisotopic): 482.1094

AlogP: 3.37

#Rotatable Bonds: 6

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: 1.96

CX LogD: 1.96

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.00

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