ID: ALA3326683

Max Phase: Preclinical

Molecular Formula: C22H27FN4O5S

Molecular Weight: 478.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)C3CCCC3)CC2)c1F

Standard InChI:  InChI=1S/C22H27FN4O5S/c1-14-17(7-8-18(26-14)33(2,29)30)32-21-19(23)20(24-13-25-21)31-16-9-11-27(12-10-16)22(28)15-5-3-4-6-15/h7-8,13,15-16H,3-6,9-12H2,1-2H3

Standard InChI Key:  XYFBZUYLBDVJFL-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: 478.55

Molecular Weight (Monoisotopic): 478.1686

AlogP: 3.07

#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: 0.72

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -1.23

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