General Information of Drug (ID: DMFX6G8)

Drug Name
Nelfinavir mesylate
Synonyms
Nelfin; Nelfinavir (Mesylate); Nelfinavir Mesylate [USAN]; Nelfinavir Methanesulfonate; Nelfinavir mesilate; Nelfinavir mesylate; Nelfinavir mesylate hydrate; Nelfinavir; NELFINAVIR MESYLATE AG1343; Nelfinavir [INN:BAN]; (3S-(2(2S*,3S*),3alpha,4abeta,8abeta))-N-(1,1-Dimethylethyl)decahydro-2-(2-hydroxy-3-((3-hydroxy-2-methylbenzoyl)amino)-4-(phenylthio)butyl)-3-isoquinolinecarboxamide; 159989-64-7; 1UN; 2-[2-HYDROXY-3-(3-HYDROXY-2-METHYL-BENZOYLAMINO)-4-PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID TERT-BUTYLAMIDE; C32H45N3O4S; CHEBI:7496; HO3OGH5D7I; NLF; UNII-HO3OGH5D7I; 98D603VP8V; C32H45N3O4S.CH4O3S; CHEBI:7497; CHEMBL1205; DSSTox_CID_10777; DSSTox_GSID_33736; DSSTox_RID_79093; HSDB 7159; MFCD00931436; Nelfinavir methanesulfonate hydrate; UNII-98D603VP8V
Indication
Disease Entry ICD 11 Status REF
Human immunodeficiency virus infection 1C62 Approved [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1
Molecular Weight 663.9
Topological Polar Surface Area Not Available
Rotatable Bond Count 10
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 9
Chemical Identifiers
Formula
C33H49N3O7S2
IUPAC Name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylsulfanylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide;methanesulfonic acid
Canonical SMILES
CC1=C(C=CC=C1O)C(=O)NC(CSC2=CC=CC=C2)C(CN3CC4CCCCC4CC3C(=O)NC(C)(C)C)O.CS(=O)(=O)O
InChI
NQHXCOAXSHGTIA-SKXNDZRYSA-N
InChIKey
1S/C32H45N3O4S.CH4O3S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4;1-5(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39);1H3,(H,2,3,4)/t22-,23+,26-,27-,29+;/m0./s1
Cross-matching ID
PubChem CID
64142
ChEBI ID
CHEBI:7497
CAS Number
159989-65-8
INTEDE ID
DR1138

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4) DE4LYSA CP3A4_HUMAN Substrate [2]
Mephenytoin 4-hydroxylase (CYP2C19) DEGTFWK CP2CJ_HUMAN Substrate [3]
Cytochrome P450 3A5 (CYP3A5) DEIBDNY CP3A5_HUMAN Substrate [4]
Cytochrome P450 3A7 (CYP3A7) DERD86B CP3A7_HUMAN Substrate [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Nelfinavir Mesylate was approved by FDA. The 2020 official website of the U.S. Food and Drug Administration.
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16 Drug Interactions Flockhart Table
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