ID: ALA3326681

Max Phase: Preclinical

Molecular Formula: C20H23F3N4O5S

Molecular Weight: 488.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(F)(F)C(=O)N1CCC(Oc2ncnc(Oc3ccc(S(C)(=O)=O)nc3C)c2F)CC1

Standard InChI:  InChI=1S/C20H23F3N4O5S/c1-4-20(22,23)19(28)27-9-7-13(8-10-27)31-17-16(21)18(25-11-24-17)32-14-5-6-15(26-12(14)2)33(3,29)30/h5-6,11,13H,4,7-10H2,1-3H3

Standard InChI Key:  JVWMXWNWWQUOMO-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: 488.49

Molecular Weight (Monoisotopic): 488.1341

AlogP: 2.93

#Rotatable Bonds: 7

Polar Surface Area: 111.58

Molecular Species: NEUTRAL

HBA: 8

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: 1.85

CX LogD: 1.85

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.58

Np Likeness Score: -1.11

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