ID: ALA2391602

Max Phase: Preclinical

Molecular Formula: C21H19N3O3S

Molecular Weight: 393.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(S(=O)(=O)Nc2cccc(Oc3nc(C)cc(C)c3C#N)c2)cc1

Standard InChI:  InChI=1S/C21H19N3O3S/c1-14-7-9-19(10-8-14)28(25,26)24-17-5-4-6-18(12-17)27-21-20(13-22)15(2)11-16(3)23-21/h4-12,24H,1-3H3

Standard InChI Key:  YMBFHHCJVITIQM-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: 393.47

Molecular Weight (Monoisotopic): 393.1147

AlogP: 4.47

#Rotatable Bonds: 5

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.85

CX Basic pKa: 0.19

CX LogP: 4.35

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -1.97

References

1. Zhang JK, Li AR, Yu M, Wang Y, Zhu J, Kayser F, Medina JC, Siegler K, Conn M, Shan B, Grillo MP, Eksterowicz J, Coward P, Liu JJ..  (2013)  Discovery and optimization of arylsulfonyl 3-(pyridin-2-yloxy)anilines as novel GPR119 agonists.,  23  (12): [PMID:23648181] [10.1016/j.bmcl.2013.04.014]

2. Wang Y, Yu M, Zhu J, Zhang JK, Kayser F, Medina JC, Siegler K, Conn M, Shan B, Grillo MP, Liu JJ, Coward P..  (2014)  Discovery and optimization of 5-(2-((1-(phenylsulfonyl)-1,2,3,4-tetrahydroquinolin-7-yl)oxy)pyridin-4-yl)-1,2,4-oxadiazoles as novel gpr119 agonists.,  24  (4): [PMID:24440299] [10.1016/j.bmcl.2013.12.127]

Source

Source(1):

• Scientific Literature