Reverse transcriptase-IN-1

Category	Human immunodeficiency Virus (HIV)
CAS	2380001-43-2
Description	Reverse transcriptase-IN-1 is a potent and orally active HIV-1 non-nucleoside reverse transcriptase inhibitor with an IC50 of 13.7 nM against HIV-1 reverse transcriptase enzyme. It has antiviral activity with EC50s of 3.4, 4.3 and 3.6 nM for HIV-1 IIIB, E138K and K103N mutants, respectively.

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Synonyms	4-{[4-({4-[(E)-2-Cyanovinyl]-2-methyl-6-nitrophenyl}amino)-2-quinazolinyl]amino}benzonitrile; Benzonitrile, 4-[[4-[[4-[(E)-2-cyanoethenyl]-2-methyl-6-nitrophenyl]amino]-2-quinazolinyl]amino]-
IUPAC Name	4-[[4-[4-[(E)-2-cyanoethenyl]-2-methyl-6-nitroanilino]quinazolin-2-yl]amino]benzonitrile
Molecular Weight	447.45
Molecular Formula	C25H17N7O2
Canonical SMILES	CC1=CC(=CC(=C1NC2=NC(=NC3=CC=CC=C32)NC4=CC=C(C=C4)C#N)[N+](=O)[O-])C=CC#N
InChI	InChI=1S/C25H17N7O2/c1-16-13-18(5-4-12-26)14-22(32(33)34)23(16)30-24-20-6-2-3-7-21(20)29-25(31-24)28-19-10-8-17(15-27)9-11-19/h2-11,13-14H,1H3,(H2,28,29,30,31)/b5-4+
InChIKey	MNZKGXAFXCQSCG-SNAWJCMRSA-N
Boiling Point	708.3±70.0°C at 760 mmHg
Flash Point	382.1±35.7 °C
Purity	≥95%
Density	1.4±0.1 g/cm3
Solubility	Soluble in DMSO
Appearance	Light yellow to yellow (Solid)
Storage	Store at -20°C
Complexity	831
Exact Mass	447.14437281
Index Of Refraction	1.729
Target	HIV
Vapor Pressure	0.0±2.3 mmHg at 25°C
XLogP3-AA	5.9