N-(5-((2-(4-chlorophenyl)-5-methyloxazol-4-yl)methoxy)-2-fluorobenzyl)-N-(methoxycarbonyl)glycine

ID: ALA3828718

Chembl Id: CHEMBL3828718

Cas Number: 1000998-62-8

PubChem CID: 16727109

Max Phase: Preclinical

Molecular Formula: C22H20ClFN2O6

Molecular Weight: 462.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F

Standard InChI:  InChI=1S/C22H20ClFN2O6/c1-13-19(25-21(32-13)14-3-5-16(23)6-4-14)12-31-17-7-8-18(24)15(9-17)10-26(11-20(27)28)22(29)30-2/h3-9H,10-12H2,1-2H3,(H,27,28)

Standard InChI Key:  OPHWZEQODBXRCZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3828718

   Glycine, N-((5-((2-(4-chlorophenyl)-5-methyl-4-oxazolyl)methoxy)-2-fluorophenyl)methyl)-N-(methoxycarbonyl)-

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

Calculated Properties

Molecular Weight: 462.86

Molecular Weight (Monoisotopic): 462.0994

AlogP: 4.67

#Rotatable Bonds: 8

Polar Surface Area: 102.10

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.28

CX Basic pKa: 0.29

CX LogP: 3.80

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.62

References

1. Shi Y, Li J, Kennedy LJ, Tao S, Hernández AS, Lai Z, Chen S, Wong H, Zhu J, Trehan A, Lim NK, Zhang H, Chen BC, Locke KT, O'Malley KM, Zhang L, Srivastava RA, Miao B, Meyers DS, Monshizadegan H, Search D, Grimm D, Zhang R, Harrity T, Kunselman LK, Cap M, Muckelbauer J, Chang C, Krystek SR, Li YX, Hosagrahara V, Zhang L, Kadiyala P, Xu C, Blanar MA, Zahler R, Mukherjee R, Cheng PT, Tino JA..  (2016)  Discovery and Preclinical Evaluation of BMS-711939, an Oxybenzylglycine Based PPARα Selective Agonist.,  7  (6): [PMID:27326332] [10.1021/acsmedchemlett.6b00033]

Source

Source(1):

• Scientific Literature