Lopinavir

Category	HIV Protease
CAS	192725-17-0
Description	An antiretroviral medication acts as a protease inhibitor. It is a co-formulation with a sub-therapeutic dose of ritonavir, as a component of combination therapy to treat HIV/AIDS.

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Product Information

Synonyms	ABT 378; ABT-378; ABT378; Aluviran; Kaletra
IUPAC Name	(2S)-N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide
Molecular Weight	628.81
Molecular Formula	C37H48N4O5
Canonical SMILES	CC1=C(C(=CC=C1)C)OCC(=O)NC(CC2=CC=CC=C2)C(CC(CC3=CC=CC=C3)NC(=O)C(C(C)C)N4CCCNC4=O)O
InChI	InChI=1S/C37H48N4O5/c1-25(2)34(41-20-12-19-38-37(41)45)36(44)39-30(21-28-15-7-5-8-16-28)23-32(42)31(22-29-17-9-6-10-18-29)40-33(43)24-46-35-26(3)13-11-14-27(35)4/h5-11,13-18,25,30-32,34,42H,12,19-24H2,1-4H3,(H,38,45)(H,39,44)(H,40,43)/t30-,31-,32-,34-/m0/s1
InChIKey	KJHKTHWMRKYKJE-SUGCFTRWSA-N
Boiling Point	924.2±65.0 °C at 760 mmHg
Melting Point	95-98°C
Flash Point	512.7°C
Purity	≥98%
Density	1.163 g/cm³
Solubility	In Vitro: DMSO: 100 mg/mL (159.03 mM; Need ultrasonic) In Vivo: 1.Add each solvent one by one: 10% DMSO >> 40% PEG300 >> 5% Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (3.98 mM); Clear solution 2.Add each solvent one by one: 10% DMSO >> 90% corn oil Solubility: ≥ 2.5 mg/mL (3.98 mM); Clear solution
Appearance	White Solid
Storage	Store at -20°C
Complexity	940
Exact Mass	628.36247064
Index Of Refraction	1.577
In Vitro	Lopinavir is a potent inhibitor of Rh123 efflux in Caco-2 monolayers with IC50 of 1.7 mM. It exposure (72 hours) in LS 180V cells reduces the content of intracellular Rh123. Moreover, lopinavir induces P-glycoprotein immunoreactive protein and messenger RNA levels in LS 180V cells, and can inhibit subtype C clone C6 with IC50 of 9.4 nM. Lopinavir inhibits CYP3A with IC50 of 7.3 mM in human liver microsomes, while produces negligible or weak inhibition of human CYP1A2, 2B6, 2C9, 2C19 and 2D6.
In Vivo	Lopinavir (10 mg/kg, orally) results in Cmax of 0.8 μg/mL and oral bioavailability of 25% in rats.
PSA	12
Target	HIV; HIV Protease; SARS-CoV
Vapor Pressure	0.0±0.3 mmHg at 25°C
XLogP3-AA	5.9