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BI 224436

CAT: 0804-HY-18595-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-18595-01Size:5 mg
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Description
BI 224436 is a novel HIV-1 noncatalytic site integrase inhibitor with EC50 values of less than 15 nM against different HIV-1 laboratory strains.
CAS Number
1155419-89-8
UNSPSC
12352005
Target
HIV; HIV Integrase
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/BI-224436.html
Purity
99.74
Solubility
DMSO : ≥ 50 mg/mL
Smiles
CC1=C([C@@H](C(O)=O)OC(C)(C)C)[C@@]([C@@]2=CC=C3C4=C2N=CC=C4CCO3)=C5C(C=CC=C5)=N1
Molecular Formula
C27H26N2O4
Molecular Weight
442.51
References & Citations
[1]Fenwick C, et al. Preclinical profile of BI 224436, a novel HIV-1 non-catalytic-site integrase inhibitor. Antimicrob Agents Chemother. 2014 Jun;58 (6) :3233-44.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C (Powder, protect from light)
Scientific Category
Reference compound1
Clinical Information
Phase 1
Isoform
HIV-1

Chemical Information

3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CAS Number1155419-89-8
PubChem CID66561902
IUPAC Name(2S)-2-[2-methyl-4-(2-oxa-8-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-10-yl)quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Molecular FormulaC27H26N2O4
Molecular Weight442.5
XLogP4.9
Topological Polar Surface Area81.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity709
SMILES
CC1=NC2=CC=CC=C2C(=C1[C@@H](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
Chemical Structure
2D Structure
2D structure of 3-Quinolineacetic acid, 4-(2,3-dihydropyrano(4,3,2-de)quinolin-7-yl)-alpha-(1,1-dimethylethoxy)-2-methyl-, (alphaS,4R)-
CAS: 1155419-89-8
CID: 66561902
Formula: C27H26N2O4
MW: 442.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight442.5
XLogP34.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass442.18925731
Monoisotopic Mass442.18925731
Topological Polar Surface Area81.5 Ų
Heavy Atom Count33
Formal Charge0
Complexity709
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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FWB41989-01BI 224436
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A16018-5BI 224436 5mg
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A16018-100BI 224436 100mg
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A16018-10BI 224436 10mg

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