ID: ALA3326679

Max Phase: Preclinical

Molecular Formula: C18H18F4N4O5S

Molecular Weight: 478.42

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C18H18F4N4O5S/c1-10-12(3-4-13(25-10)32(2,28)29)31-16-14(19)15(23-9-24-16)30-11-5-7-26(8-6-11)17(27)18(20,21)22/h3-4,9,11H,5-8H2,1-2H3

Standard InChI Key:  ZEGAFNHKVYRQSW-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: 478.42

Molecular Weight (Monoisotopic): 478.0934

AlogP: 2.45

#Rotatable Bonds: 5

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: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.60

Np Likeness Score: -1.25

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