(4S,5R)-5-(3,5-Bis-trifluoromethyl-phenyl)-3-(2-fluoro-4'-methoxy-4''-trifluoromethyl-[1,1';3',1'']terphenyl-2''-ylmethyl)-4-methyl-oxazolidin-2-one

ID: ALA4875002

PubChem CID: 164627393

Max Phase: Preclinical

Molecular Formula: C33H23F10NO3

Molecular Weight: 671.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccccc2F)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C

Standard InChI:  InChI=1S/C33H23F10NO3/c1-17-29(19-11-22(32(38,39)40)15-23(12-19)33(41,42)43)47-30(45)44(17)16-20-13-21(31(35,36)37)8-9-24(20)26-14-18(7-10-28(26)46-2)25-5-3-4-6-27(25)34/h3-15,17,29H,16H2,1-2H3/t17-,29-/m0/s1

Standard InChI Key:  YDNWJFASCPNTRU-ADKRDUOOSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4875002

   ---

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: 671.53

Molecular Weight (Monoisotopic): 671.1518

AlogP: 10.31

#Rotatable Bonds: 6

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.70

CX LogD: 9.70

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: -0.26

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