ethyl 2-(2-butyl-4-isopropyl-6-oxo-1-((2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)biphenyl-4-yl)methyl)-1,6-dihydropyrimidin-5-yl)acetate

ID: ALA4546437

Chembl Id: CHEMBL4546437

PubChem CID: 137527725

Max Phase: Preclinical

Molecular Formula: C30H34N4O5

Molecular Weight: 530.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C30H34N4O5/c1-5-7-12-25-31-27(19(3)4)24(17-26(35)38-6-2)29(36)34(25)18-20-13-15-21(16-14-20)22-10-8-9-11-23(22)28-32-30(37)39-33-28/h8-11,13-16,19H,5-7,12,17-18H2,1-4H3,(H,32,33,37)

Standard InChI Key:  AGTBDYUKVYUOHD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4546437

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 530.63

Molecular Weight (Monoisotopic): 530.2529

AlogP: 4.87

#Rotatable Bonds: 11

Polar Surface Area: 120.08

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.91

CX Basic pKa: 2.21

CX LogP: 5.48

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.27

Np Likeness Score: -0.92

References

1. Choung W, Jung HJ, Yang D, Nam EH, Choi H, Lee BR, Park M, Jang SM, Lim JS, Kim WS, Kim KH, Chin J, Jung K, Lee G, Hong E, Jang TH, Myung J, Kim SH..  (2019)  Identification of BR101549 as a lead candidate of non-TZD PPARγ agonist for the treatment of type 2 diabetes: Proof-of-concept evaluation and SAR.,  29  (4): [PMID:30594432] [10.1016/j.bmcl.2018.12.043]

Source

Source(1):

• Scientific Literature