ID: ALA3326682

Max Phase: Preclinical

Molecular Formula: C21H24F2N4O5S

Molecular Weight: 482.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3(F)CCC3)CC2)c1F

Standard InChI:  InChI=1S/C21H24F2N4O5S/c1-13-15(4-5-16(26-13)33(2,29)30)32-19-17(22)18(24-12-25-19)31-14-6-10-27(11-7-14)20(28)21(23)8-3-9-21/h4-5,12,14H,3,6-11H2,1-2H3

Standard InChI Key:  USJBZXQTBYDIJL-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: 482.51

Molecular Weight (Monoisotopic): 482.1435

AlogP: 2.78

#Rotatable Bonds: 6

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: 1.54

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -0.93

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