BI 224436

Category	HIV Integrase
CAS	1155419-89-8
Description	BI 224436 is a novel HIV-1 non-catalytic-site integrase inhibitor; has antiviral EC50s of <15 nM against different HIV-1 laboratory strains and cellular cytotoxicity of >90 μM.

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Product Information

Synonyms	BI-224436; BI 224436; BI224436.
Molecular Weight	442.51
Molecular Formula	C27H26N2O4
Canonical SMILES	CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=C4C5=C(C=C3)OCCC5=CC=N4
InChI	InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1
InChIKey	MIXIIJCBELCMCZ-VWLOTQADSA-N
Boiling Point	631.8±55.0 °C at 760 mmHg
Flash Point	335.9±31.5 °C
Purity	>98%
Density	1.3±0.1 g/cm3
Solubility	In Vitro: DMSO : ≥ 50 mg/mL(112.99 mM) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (5.65 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline) Solubility: ≥ 2.5 mg/mL (5.65 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90%corn oil Solubility: ≥ 2.5 mg/mL (5.65 mM); Clear solution
Appearance	Light yellow to yellow (Solid)
Storage	Powder: -20°C 3 years 4°C 2 years
Complexity	709
Exact Mass	442.18925731
Index Of Refraction	1.661
In Vitro	BI 224436 has cellular cytotoxicity of more than 90 μM. BI 224436 has a low, 2.1-fold decrease in antiviral potency in the presence of 50% human serum. BI 224436 retains full antiviral activity against recombinant viruses encoding INSTI resistance substitutions N155S, Q148H, and E92Q. BI 224436 has drug-like in vitro absorption, distribution, metabolism, and excretion (ADME) properties, including Caco-2 cell permeability, solubility, and low cytochrome P450 inhibition.
In Vivo	BI 224436 exhibits excellent pharmacokinetic profiles in rat.
Target	EC50: 15 nM (HIV-1)
Vapor Pressure	0.0±1.9 mmHg at 25°C
XLogP3-AA	4.9