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Elvitegravir (GS-9137)

CAT: 0607-A4070-5.1Size: 10 mM (in 1mL DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-A4070-5.1Size:10 mM (in 1mL DMSO)
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Description
HIV-1 integrase inhibitor,potent
CAS Number
697761-98-1
Product Name Alternative
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Sequence
Elvitegravir,GS9137
Field of Research
Microbiology & Virology HIV Proteases HIV Integrase
Purity
0.9907
Form
A solid
Solubility
insoluble in H2O; insoluble in EtOH; ≥20.35 mg/mL in DMSO
Smiles
CC(C)C(CO)N1C=C(C(=O)C2=CC(=C(C=C21)OC)CC3=C(C(=CC=C3)Cl)F)C(=O)O
Molecular Formula
C23H23ClFNO5
Molecular Weight
447.9
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Elvitegravir

Elvitegravir is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolone, a quinolinemonocarboxylic acid, an aromatic ether, an organofluorine compound and a member of monochlorobenzenes.

CAS Number697761-98-1
PubChem CID5277135
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC23H23ClFNO5
Molecular Weight447.9
XLogP5.3
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity701
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
InChI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKey
JUZYLCPPVHEVSV-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Elvitegravir
CAS: 697761-98-1
CID: 5277135
Formula: C23H23ClFNO5
MW: 447.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.9
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass447.1248787
Monoisotopic Mass447.1248787
Topological Polar Surface Area87.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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