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Details

Stereochemistry ABSOLUTE
Molecular Formula C29H41F2N5O
Molecular Weight 513.6655
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Maraviroc

SMILES

CC(C)C1=NN=C(C)N1[C@H]2C[C@@H]3CC[C@H](C2)N3CC[C@H](NC(=O)C4CCC(F)(F)CC4)C5=CC=CC=C5

InChI

InChIKey=GSNHKUDZZFZSJB-QYOOZWMWSA-N
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1

HIDE SMILES / InChI
Molecular Formula C29H41F2N5O
Molecular Weight 513.6655
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:37:23 UTC 2023
Edited
by admin
on Fri Dec 15 15:37:23 UTC 2023
Record UNII
MD6P741W8A
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Maraviroc
EMA EPAR   INN   JAN   MART.   MI   ORANGE BOOK   VANDF   WHO-DD  
INN  
Official Name English
4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
Systematic Name English
maraviroc [INN]
Common Name English
MARAVIROC [EMA EPAR]
Common Name English
MARAVIROC [VANDF]
Common Name English
MARAVIROC [MART.]
Common Name English
MARAVIROC [JAN]
Common Name English
Maraviroc [WHO-DD]
Common Name English
Cyclohexanecarboxamide, 4,4-difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]-
Systematic Name English
CELSENTRI
Brand Name English
UK-427,857
Code English
SELZENTRY
Brand Name English
MARAVIROC [MI]
Common Name English
MARAVIROC [ORANGE BOOK]
Common Name English
UK-427857
Code English
Classification Tree Code System Code
LIVERTOX NBK548266
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
NDF-RT N0000175572
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
WHO-VATC QJ05AX09
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
NCI_THESAURUS C1660
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
NCI_THESAURUS C63817
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
EMA ASSESSMENT REPORTS CELSENTRI (AUTHORIZED: HIV INFECTIONS)
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
WHO-ATC J05AX09
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
NDF-RT N0000175445
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
Code System Code Type Description
MESH
C502411
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
HSDB
8021
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
EPA CompTox
DTXSID8048949
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
DRUG CENTRAL
1635
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
IUPHAR
806
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
INN
8450
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
EVMPD
SUB25224
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
DAILYMED
MD6P741W8A
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
CAS
376348-65-1
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
NCI_THESAURUS
C73144
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
FDA UNII
MD6P741W8A
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
MERCK INDEX
m7084
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY Merck Index
ChEMBL
CHEMBL1201187
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
SMS_ID
100000089254
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
RXCUI
620216
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY RxNorm
WIKIPEDIA
MARAVIROC
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
CHEBI
63608
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
LACTMED
Maraviroc
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
DRUG BANK
DB04835
Created by admin on Fri Dec 15 15:37:23 UTC 2023 , Edited by admin on Fri Dec 15 15:37:23 UTC 2023
PRIMARY
Related Record Type Details
Structure of Maraviroc
EXCRETED UNCHANGED
AMOUNT EXCRETED
FECAL
CYTOCHROME P450 3A4
METABOLIC ENZYME -> SUBSTRATE
HUMAN IMMUNODEFICIENCY VIRUS TYPE 1
TARGET ORGANISM->INHIBITOR
C-C CHEMOKINE RECEPTOR TYPE 5
TARGET -> INHIBITOR
Blocks HIV infection
PLASMA PROTEIN FRACTION (HUMAN)
BINDER->LIGAND
BINDING
MULTIDRUG RESISTANCE PROTEIN 1
TRANSPORTER -> SUBSTRATE
Structure of Maraviroc
EXCRETED UNCHANGED
AMOUNT EXCRETED
URINE
Related Record Type Details
Structure of (5-ISOPROPYL-4-((1R,5S)-8-METHYL-8-AZABICYCLO(3.2.1)OCTAN-3-YL)-1,2,4-TRIAZOL-3-YL)METHANOL
METABOLITE -> PARENT
Structure of 4,4-DIFLUORO-N-((1S)-3-((1R,5S)-3-(3-(HYDROXYMETHYL)-5-ISOPROPYL-1,2,4-TRIAZOL-4-YL)-8-AZABICYCLO(3.2.1)OCTAN-8-YL)-1-PHENYL-PROPYL)CYCLOHEXANECARBOXAMIDE
METABOLITE -> PARENT
Structure of (1S,2S)-2-HYDROXYMARAVIROC
METABOLITE -> PARENT
Structure of UK-408027
METABOLITE -> PARENT
FECAL; PLASMA; URINE
Structure of UK-437719
METABOLITE -> PARENT
<1% radioactivity
MINOR
FECAL; PLASMA; URINE
Structure of (1S,3S)-3-HYDROXYMARAVIROC
METABOLITE -> PARENT
Structure of (1R,2R)-2-HYDROXYMARAVIROC
METABOLITE -> PARENT
Structure of (1S,3R)-3-HYDROXYMARAVIROC
METABOLITE -> PARENT
Related Record Type Details
Structure of (S)-3-(4,4-DIFLUOROCYCLOHEXANE-1-CARBOXAMIDO)-3-PHENYLPROPANOIC ACID
IMPURITY -> PARENT
Structure of (S)-Methyl 3-amino-3-phenylpropanoate hydrochloride
IMPURITY -> PARENT
Structure of (αS,3-exo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-α-phenyl-8-azabicyclo[3.2.1]octane-8-propanamine
IMPURITY -> PARENT
Structure of 4,4-Difluoro-N-[(1S)-3-hydroxy-1-phenylpropyl]cyclohexanecarboxamide
IMPURITY -> PARENT
Structure of TEMPO
IMPURITY -> PARENT
Structure of 4,4-Difluoro-N-[(1S)-3-oxo-1-phenylpropyl]cyclohexanecarboxamide
IMPURITY -> PARENT
Structure of (3-endo)-3-[3-Methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octane
IMPURITY -> PARENT
Structure of Maraviroc, (R)-
IMPURITY -> PARENT
Structure of DICYCLOHEXYLCARBODIIMIDE
IMPURITY -> PARENT
Related Record Type Details
Structure of Maraviroc
ACTIVE MOIETY
Name Property Type Amount Referenced Substance Defining Parameters References
Volume of Distribution PHARMACOKINETIC
Biological Half-life PHARMACOKINETIC
Tmax PHARMACOKINETIC ORAL ADMINISTRATION

SINGLE AND MULTIPLE DOSE

blood-to-plasma ratio PHARMACOKINETIC
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