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BDM-2

CAT: 0804-HY-153094-02Size: 10 mM - 1 mLDry Ice: NoHazardous: No
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CAT#:0804-HY-153094-02Size:10 mM - 1 mL
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
BDM-2 is an IN-LEDGF allosteric inhibitor (INLAI) of HIV-1 integrase (IN refers to integrase) (IC50=47 nM) with potent anti-Retroviral (ARV) activity. BDM-2 shows IN multimerization activation effect with an AC50 value of 20 nM. BDM-2 blocks the interaction between the catalytic core domain of IN (IN-CCD) and the Integrase binding domain of LEDGF/p75 (IBD), with an IC50 value of 0.15 μM. BDM-2 exhibits highly selective and favorable cytotoxicity[1].
CAS Number
1643876-33-8
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/bdm-2.html
Concentration
10mM
Purity
99.09
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
CC(C)(C)O[C@@H](C1=C(C2=CC=C(OCCC3)C3=C2)C(C4CC4)=CC=C1C)C(O)=O
Molecular Formula
C25H30O4
Molecular Weight
394.50
References & Citations
[1]Le Rouzic E, et al. Biological and structural analysis of new potent Integrase-LEDGF allosteric HIV-1 inhibitors. bioRxiv, 2023: 2023.01. 28.523533.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 1

Chemical Information

(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CAS Number1643876-33-8
PubChem CID117814033
IUPAC Name(2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
Molecular FormulaC25H30O4
Molecular Weight394.5
XLogP5.6
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Heavy Atom Count29
Formal Charge0
Complexity578
SMILES
CC1=C(C(=C(C=C1)C2CC2)C3=CC4=C(C=C3)OCCC4)[C@@H](C(=O)O)OC(C)(C)C
InChI
InChI=1S/C25H30O4/c1-15-7-11-19(16-8-9-16)22(21(15)23(24(26)27)29-25(2,3)4)18-10-12-20-17(14-18)6-5-13-28-20/h7,10-12,14,16,23H,5-6,8-9,13H2,1-4H3,(H,26,27)/t23-/m0/s1
InChIKey
UDFCYQOJPMKLMT-QHCPKHFHSA-N
Chemical Structure
2D Structure
2D structure of (2S)-2-[3-cyclopropyl-2-(3,4-dihydro-2H-chromen-6-yl)-6-methyl-phenyl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
CAS: 1643876-33-8
CID: 117814033
Formula: C25H30O4
MW: 394.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight394.5
XLogP35.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count6
Exact Mass394.21440943
Monoisotopic Mass394.21440943
Topological Polar Surface Area55.8 Ų
Heavy Atom Count29
Formal Charge0
Complexity578
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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