ID: ALA3326676

Max Phase: Preclinical

Molecular Formula: C21H25FN4O5S2

Molecular Weight: 496.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)SC3CCC3)CC2)c1F

Standard InChI:  InChI=1S/C21H25FN4O5S2/c1-13-16(6-7-17(25-13)33(2,28)29)31-20-18(22)19(23-12-24-20)30-14-8-10-26(11-9-14)21(27)32-15-4-3-5-15/h6-7,12,14-15H,3-5,8-11H2,1-2H3

Standard InChI Key:  ITAGQYIEAGLAHJ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 496.59

Molecular Weight (Monoisotopic): 496.1250

AlogP: 3.76

#Rotatable Bonds: 6

Polar Surface Area: 111.58

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.67

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.59

Np Likeness Score: -0.97

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