ID: ALA4208325

Max Phase: Preclinical

Molecular Formula: C21H15ClF5NO3

Molecular Weight: 459.80

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1

Standard InChI:  InChI=1S/C21H15ClF5NO3/c22-13-2-4-14(5-3-13)28-8-7-15(21(25,26)27)18(28)11-31-20-16(23)9-12(10-17(20)24)1-6-19(29)30/h2-5,7-10H,1,6,11H2,(H,29,30)

Standard InChI Key:  QBQBMUDNSMUHRR-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: 459.80

Molecular Weight (Monoisotopic): 459.0661

AlogP: 6.02

#Rotatable Bonds: 7

Polar Surface Area: 51.46

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.47

CX Basic pKa:

CX LogP: 6.27

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -0.87

References

1. Winters MP, Sui Z, Wall M, Wang Y, Gunnet J, Leonard J, Hua H, Yan W, Suckow A, Bell A, Clapper W, Jenkinson C, Haug P, Koudriakova T, Huebert N, Murray WV..  (2018)  Discovery of N-arylpyrroles as agonists of GPR120 for the treatment of type II diabetes.,  28  (5): [PMID:29456108] [10.1016/j.bmcl.2018.02.013]

Source

Source(1):

• Scientific Literature