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BI 187004

CAT: 0804-HY-123800-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-123800-01Size:1 mg
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Description
BI 187004 (VTP-34072) is an 11β-hydroxysteroid dehydrogenase 1 inhibitor for use in diabetes research[1].
CAS Number
1303515-32-3
Product Name Alternative
VTP-34072
UNSPSC
12352005
Target
11β-HSD
Type
Reference compound
Related Pathways
Metabolic Enzyme/Protease
Applications
Neuroscience-Neuromodulation
Field of Research
Neurological Disease
Assay Protocol
https://www.medchemexpress.com/bi-187004.html
Purity
98.13
Solubility
DMSO : 125 mg/mL (ultrasonic)
Smiles
N#CC1=CC2=C(C=C1)C[C@@]3([H])[C@]2([H])CCCN3C(C4=CC=C5N=CNC5=C4)=O
Molecular Formula
C21H18N4O
Molecular Weight
342.39
References & Citations
[1]Maw HH, et al. N-Methylation of BI 187004 by Thiol S-Methyltransferase. Drug Metab Dispos. 2018 Jun;46 (6) :770-778.
Shipping Conditions
Blue Ice
Storage Conditions
-20°C, 3 years (Powder)
Scientific Category
Reference compound1
Clinical Information
Phase 2

Chemical Information

Bi-187004
CAS Number1303515-32-3
PubChem CID67223373
IUPAC Name(4aR,9aS)-1-(3H-benzimidazole-5-carbonyl)-2,3,4,4a,9,9a-hexahydroindeno[2,1-b]pyridine-6-carbonitrile
Molecular FormulaC21H18N4O
Molecular Weight342.4
XLogP3
Topological Polar Surface Area72.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count26
Formal Charge0
Complexity612
SMILES
C1C[C@H]2[C@H](CC3=C2C=C(C=C3)C#N)N(C1)C(=O)C4=CC5=C(C=C4)N=CN5
InChI
InChI=1S/C21H18N4O/c22-11-13-3-4-14-10-20-16(17(14)8-13)2-1-7-25(20)21(26)15-5-6-18-19(9-15)24-12-23-18/h3-6,8-9,12,16,20H,1-2,7,10H2,(H,23,24)/t16-,20+/m1/s1
InChIKey
VVZNCSHIBODHMZ-UZLBHIALSA-N
Chemical Structure
2D Structure
2D structure of Bi-187004
CAS: 1303515-32-3
CID: 67223373
Formula: C21H18N4O
MW: 342.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight342.4
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass342.14806121
Monoisotopic Mass342.14806121
Topological Polar Surface Area72.8 Ų
Heavy Atom Count26
Formal Charge0
Complexity612
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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