4-(5-(2-(((1R,5S,7aS)-1-(3,5-bis(trifluoromethyl)phenyl)-3-oxohexahydropyrrolo[1,2-c]oxazol-5-yl)methyl)-4-(trifluoromethyl)phenyl)-6-methoxypyridin-3-yl)-3-methylbenzoic acid

ID: ALA4873397

PubChem CID: 71526553

Product Number: M611924, Order Now?

Max Phase: Preclinical

Molecular Formula: C35H25F9N2O5

Molecular Weight: 724.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ncc(-c2ccc(C(=O)O)cc2C)cc1-c1ccc(C(F)(F)F)cc1[C@@H]1CC[C@H]2[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)OC(=O)N12

Standard InChI:  InChI=1S/C35H25F9N2O5/c1-16-9-17(31(47)48)3-5-23(16)19-12-26(30(50-2)45-15-19)24-6-4-20(33(36,37)38)14-25(24)27-7-8-28-29(51-32(49)46(27)28)18-10-21(34(39,40)41)13-22(11-18)35(42,43)44/h3-6,9-15,27-29H,7-8H2,1-2H3,(H,47,48)/t27-,28-,29+/m0/s1

Standard InChI Key:  VYZPBLVSILOWMJ-YTCPBCGMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4873397

   MK-8262

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: 724.58

Molecular Weight (Monoisotopic): 724.1620

AlogP: 9.88

#Rotatable Bonds: 6

Polar Surface Area: 88.96

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.05

CX Basic pKa: 2.21

CX LogP: 9.12

CX LogD: 6.08

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.20

Np Likeness Score: -0.20

References

1. Vachal P, Duffy JL, Campeau LC, Amin RP, Mitra K, Murphy BA, Shao PP, Sinclair PJ, Ye F, Katipally R, Lu Z, Ondeyka D, Chen YH, Zhao K, Sun W, Tyagarajan S, Bao J, Wang SP, Cote J, Lipardi C, Metzger D, Leung D, Hartmann G, Wollenberg GK, Liu J, Tan L, Xu Y, Chen Q, Liu G, Blaustein RO, Johns DG..  (2021)  Invention of MK-8262, a Cholesteryl Ester Transfer Protein (CETP) Inhibitor Backup to Anacetrapib with Best-in-Class Properties.,  64  (18.0): [PMID:34375108] [10.1021/acs.jmedchem.1c00959]

Source

Source(1):

• Scientific Literature