ID: ALA2391606

Max Phase: Preclinical

Molecular Formula: C20H16ClN3O3S

Molecular Weight: 413.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c(C#N)c(Oc2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)n1

Standard InChI:  InChI=1S/C20H16ClN3O3S/c1-13-10-14(2)23-20(19(13)12-22)27-17-5-3-4-16(11-17)24-28(25,26)18-8-6-15(21)7-9-18/h3-11,24H,1-2H3

Standard InChI Key:  OIMKZEHROMCQGF-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: 413.89

Molecular Weight (Monoisotopic): 413.0601

AlogP: 4.82

#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: 7.69

CX Basic pKa: 0.19

CX LogP: 4.44

CX LogD: 4.29

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.65

Np Likeness Score: -2.08

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]

Source

Source(1):

• Scientific Literature