ID: ALA3326688

Max Phase: Preclinical

Molecular Formula: C23H25FN6O5S

Molecular Weight: 516.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cnc(C(=O)N2CCC(Oc3ncnc(Oc4ccc(S(C)(=O)=O)nc4C)c3F)CC2)nc1

Standard InChI:  InChI=1S/C23H25FN6O5S/c1-4-15-11-25-20(26-12-15)23(31)30-9-7-16(8-10-30)34-21-19(24)22(28-13-27-21)35-17-5-6-18(29-14(17)2)36(3,32)33/h5-6,11-13,16H,4,7-10H2,1-3H3

Standard InChI Key:  RHFPXTMUONBOGE-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: 516.56

Molecular Weight (Monoisotopic): 516.1591

AlogP: 2.55

#Rotatable Bonds: 7

Polar Surface Area: 137.36

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.66

CX LogP: 1.83

CX LogD: 1.83

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -1.12

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