ID: ALA3326685

Max Phase: Preclinical

Molecular Formula: C22H25FN6O6S

Molecular Weight: 520.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc(S(C)(=O)=O)ccc1Oc1ncnc(OC2CCN(C(=O)c3noc(C(C)C)n3)CC2)c1F

Standard InChI:  InChI=1S/C22H25FN6O6S/c1-12(2)19-27-18(28-35-19)22(30)29-9-7-14(8-10-29)33-20-17(23)21(25-11-24-20)34-15-5-6-16(26-13(15)3)36(4,31)32/h5-6,11-12,14H,7-10H2,1-4H3

Standard InChI Key:  BXAHBPJBHXQXPU-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: 520.54

Molecular Weight (Monoisotopic): 520.1540

AlogP: 2.70

#Rotatable Bonds: 7

Polar Surface Area: 150.50

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.66

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.37

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