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Delavirdine 50mg

CAT: 0628-A21469-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A21469-50Size:50 mg
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CAS Number
136817-59-9

Chemical Information

Delavirdine

Delavirdine is the amide resulting from the formal condensation of 5-[(methylsulfonyl)amino]-1H-indole-2-carboxylic acid and 4-amino group of 1-[3-(isopropylamino)pyridin-2-yl]piperazine, delavirdine is a non-nucleoside reverse transcriptase inhibitor with activity specific for HIV-1. Viral resistance emerges rapidly when delavirdine is used alone, so it is therefore used (as the methanesulfonic acid salt) with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is a sulfonamide, an aminopyridine, a N-acylpiperazine and an indolecarboxamide.

CAS Number136817-59-9
PubChem CID5625
IUPAC NameN-[2-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
Molecular FormulaC22H28N6O3S
Molecular Weight456.6
XLogP2.4
Topological Polar Surface Area119
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count32
Formal Charge0
Complexity749
SMILES
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C
InChI
InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
InChIKey
WHBIGIKBNXZKFE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Delavirdine
CAS: 136817-59-9
CID: 5625
Formula: C22H28N6O3S
MW: 456.6
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight456.6
XLogP32.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass456.19435995
Monoisotopic Mass456.19435995
Topological Polar Surface Area119 Ų
Heavy Atom Count32
Formal Charge0
Complexity749
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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