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

ID: ALA3326672

Chembl Id: CHEMBL3326672

PubChem CID: 118711780

Max Phase: Preclinical

Molecular Formula: C20H25FN4O5S2

Molecular Weight: 484.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H25FN4O5S2/c1-12(2)31-20(26)25-9-7-14(8-10-25)29-18-17(21)19(23-11-22-18)30-15-5-6-16(24-13(15)3)32(4,27)28/h5-6,11-12,14H,7-10H2,1-4H3

Standard InChI Key:  DHWFLNNSKHQRKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3326672

   ---

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: 484.58

Molecular Weight (Monoisotopic): 484.1250

AlogP: 3.62

#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: 2.27

CX LogD: 2.27

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.03

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