ID: ALA4165366

Max Phase: Preclinical

Molecular Formula: C20H12ClF6NO3S

Molecular Weight: 495.83

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1

Standard InChI:  InChI=1S/C20H12ClF6NO3S/c21-10-2-3-11(13(22)7-10)17-12(19(32-28-17)20(25,26)27)8-31-18-14(23)5-9(6-15(18)24)1-4-16(29)30/h2-3,5-7H,1,4,8H2,(H,29,30)

Standard InChI Key:  PSUHZRYVUSVFCF-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: 495.83

Molecular Weight (Monoisotopic): 495.0131

AlogP: 6.50

#Rotatable Bonds: 7

Polar Surface Area: 59.42

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.33

CX Basic pKa: 0.29

CX LogP: 6.67

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.94

References

1. Zhang X, Cai C, Sui Z, Macielag M, Wang Y, Yan W, Suckow A, Hua H, Bell A, Haug P, Clapper W, Jenkinson C, Gunnet J, Leonard J, Murray WV..  (2017)  Discovery of an Isothiazole-Based Phenylpropanoic Acid GPR120 Agonist as a Development Candidate for Type 2 Diabetes.,  8  (9): [PMID:28947942] [10.1021/acsmedchemlett.7b00233]

Source

Source(1):

• Scientific Literature