ID: ALA3104879

Max Phase: Preclinical

Molecular Formula: C23H19ClFN3O5S

Molecular Weight: 503.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2c(c(Oc3cc(NS(=O)(=O)c4ccc(Cl)cc4)ccc3F)n1)C(=O)N(C(C)C)C2=O

Standard InChI:  InChI=1S/C23H19ClFN3O5S/c1-12(2)28-22(29)17-10-13(3)26-21(20(17)23(28)30)33-19-11-15(6-9-18(19)25)27-34(31,32)16-7-4-14(24)5-8-16/h4-12,27H,1-3H3

Standard InChI Key:  ZMXPRLZLGHHSKI-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: 503.94

Molecular Weight (Monoisotopic): 503.0718

AlogP: 4.78

#Rotatable Bonds: 6

Polar Surface Area: 105.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.79

CX Basic pKa: 0.80

CX LogP: 3.93

CX LogD: 3.80

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.49

Np Likeness Score: -1.75

References

1. Yu M, Ken Zhang J, Wang Y, Zhu J, Kayser F, Medina JC, Siegler K, Conn M, Shan B, Grillo MP, Coward P, Jim Liu J..  (2014)  Discovery and optimization of N-(3-(1,3-dioxo-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-4-yloxy)phenyl)benzenesulfonamides as novel GPR119 agonists.,  24  (1): [PMID:24332491] [10.1016/j.bmcl.2013.11.053]

Source

Source(1):

• Scientific Literature