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(±) -BI-D

CAT: 1410-M11732-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1410-M11732-02Size:50 mg
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Description
A potent, allosteric HIV integrase inhibitor (Kd=34 nM) that binds the LEDGF/p75 binding site on integrase.
CAS Number
1416258-16-6
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
405.4862
Molecular Formula
C25H27NO4
Notes
Research use only, not for human use.
Receptor
HIV

Chemical Information

(inverted exclamation markA)-BI-D
CAS Number1416258-16-6
PubChem CID71592850
IUPAC Name2-[4-(3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Molecular FormulaC25H27NO4
Molecular Weight405.5
XLogP5
Topological Polar Surface Area68.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity602
SMILES
CC1=NC2=CC=CC=C2C(=C1C(C(=O)O)OC(C)(C)C)C3=CC4=C(C=C3)OCCC4
InChI
InChI=1S/C25H27NO4/c1-15-21(23(24(27)28)30-25(2,3)4)22(18-9-5-6-10-19(18)26-15)17-11-12-20-16(14-17)8-7-13-29-20/h5-6,9-12,14,23H,7-8,13H2,1-4H3,(H,27,28)
InChIKey
ZFERZAMPQIXCPM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of (inverted exclamation markA)-BI-D
CAS: 1416258-16-6
CID: 71592850
Formula: C25H27NO4
MW: 405.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight405.5
XLogP35
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count5
Exact Mass405.19400834
Monoisotopic Mass405.19400834
Topological Polar Surface Area68.7 Ų
Heavy Atom Count30
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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