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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H27F4N3O3S
Molecular Weight 525.559
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ODANACATIB

SMILES

CC(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(C)(=O)=O)C(F)(F)F)C(=O)NC3(CC3)C#N

InChI

InChIKey=FWIVDMJALNEADT-SFTDATJTSA-N
InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

HIDE SMILES / InChI
Molecular Formula C25H27F4N3O3S
Molecular Weight 525.559
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 16:06:13 UTC 2023
Edited
by admin
on Fri Dec 15 16:06:13 UTC 2023
Record UNII
N673F6W2VH
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ODANACATIB
INN   MART.   MI   USAN   WHO-DD  
INN   USAN  
Official Name English
MK0822
Code English
ODANACATIB [USAN]
Common Name English
ODANACATIB [MI]
Common Name English
ODANACATIB [MART.]
Common Name English
ODANACATIB [JAN]
Common Name English
MK-0822
Code English
odanacatib [INN]
Common Name English
Odanacatib [WHO-DD]
Common Name English
Classification Tree Code System Code
NCI_THESAURUS C67439
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
NCI_THESAURUS C783
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
Code System Code Type Description
INN
8962
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
SMS_ID
100000128030
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
WIKIPEDIA
ODANACATIB
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
DRUG BANK
DB06670
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
CAS
603139-19-1
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
NCI_THESAURUS
C66981
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
USAN
TT-63
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
EPA CompTox
DTXSID40209075
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
FDA UNII
N673F6W2VH
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
ChEMBL
CHEMBL481611
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
MESH
C527128
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
MERCK INDEX
m8131
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY Merck Index
PUBCHEM
10152654
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
EVMPD
SUB34600
Created by admin on Fri Dec 15 16:06:13 UTC 2023 , Edited by admin on Fri Dec 15 16:06:13 UTC 2023
PRIMARY
Related Record Type Details
CATHEPSIN K
TARGET -> INHIBITOR
SELECTIVE
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
Structure of ODANACATIB
EXCRETED UNCHANGED
URINE
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
Structure of ODANACATIB
EXCRETED UNCHANGED
FECAL
Related Record Type Details
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-ESTER WITH 4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-L-LEUCINE
METABOLITE -> PARENT
URINE
Structure of (4S)-5-((1-CYANOCYCLOPROPYL)AMINO)-2-FLUORO-2-METHYL-5-OXO-4-(((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)AMINO)PENTYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
METABOLITE -> PARENT
URINE
Structure of 4-FLUORO-N-((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)-L-LEUCYL-2-(1-AMINOCYCLOPROPYL)-4,5-DIHYDRO-4-THIAZOLECARBONYLGLYCINE
METABOLITE -> PARENT
URINE
Structure of (2S)-N-(1-CYANOCYCLOPROPYL)-4-FLUORO-5-HYDROXY-4-METHYL-2-(((1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL)AMINO)PENTANAMIDE
METABOLITE -> PARENT
FECAL
Structure of (1S)-2,2,2-TRIFLUORO-1-(4'-(METHYLSULFONYL)(1,1'-BIPHENYL)-4-YL)ETHYL .BETA.-D-GLUCOPYRANOSIDURONIC ACID
METABOLITE -> PARENT
URINE
Related Record Type Details
Structure of ODANACATIB
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Biological Half-life PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE DOSE

Tmax PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE DOSE

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