2''-(((4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyl-2-oxooxazolidin-3-yl)methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-[1,1':3',1''-terphenyl]-4-carboxylic acid

ID: ALA4873416

PubChem CID: 25010573

Max Phase: Preclinical

Molecular Formula: C35H26F9NO5

Molecular Weight: 711.58

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)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/C35H26F9NO5/c1-17-10-20(31(46)47)4-7-26(17)19-5-9-29(49-3)28(14-19)27-8-6-23(33(36,37)38)13-22(27)16-45-18(2)30(50-32(45)48)21-11-24(34(39,40)41)15-25(12-21)35(42,43)44/h4-15,18,30H,16H2,1-3H3,(H,46,47)/t18-,30-/m0/s1

Standard InChI Key: SBLDKWGJGFOVFG-PBYQXAPXSA-N

Molfile:

 
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M  END

Associated Targets(Human)

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CETP Tchem Cholesteryl ester transfer protein (2422 Activities)

Discover Target: CETP

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 711.58	Molecular Weight (Monoisotopic): 711.1667	AlogP: 10.17	#Rotatable Bonds: 7
Polar Surface Area: 76.07	Molecular Species: ACID	HBA: 4	HBD: 1
#RO5 Violations: 2	HBA (Lipinski): 6	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 4.08	CX Basic pKa: ┄	CX LogP: 9.73	CX LogD: 6.62
Aromatic Rings: 4	Heavy Atoms: 50	QED Weighted: 0.19	Np Likeness Score: -0.15

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]

2''-(((4S,5R)-5-(3,5-bis(trifluoromethyl)phenyl)-4-methyl-2-oxooxazolidin-3-yl)methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-[1,1':3',1''-terphenyl]-4-carboxylic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source