Therapeutic Targets Database
BIDD Pharmainformatics Databases
 
   
   

 

TTD Drug ID: DNC000321

Drug Information
NameBIO-1211
IndicationNot AvailableExperimental    
Structure

Click to save drug structure in 3D MOL format

Click to save drug structure in 2D MOL format
InChI1S/C36H48N6O9/c1-20(2)17-26(38-29(43)18-23-12-14-24(15-13-23)37-3
6(51)40-25-10-7-6-9-22(25)5)32(46)39-27(19-30(44)45)33(47)41-31(2
1(3)4)34(48)42-16-8-11-28(42)35(49)50/h6-7,9-10,12-15,20-21,26-28
,31H,8,11,16-19H2,1-5H3,(H,38,43)(H,39,46)(H,41,47)(H,44,45)(H,49
,50)(H2,37,40,51)/t26-,27-,28-,31-/m0/s1
InChIKeyNVVGCQABIHSJSQ-KFZSMJGVSA-N
Canonical SMILESCC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)NC(CC(C)C)C(=O)NC(CC(=O)O)C(=O)NC
(C(C)C)C(=O)N3CCCC3C(=O)O    
Isomeric SMILESCC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)
O)C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)O
CAS NumberCAS 187735-94-0
FormulaC36H48N6O9
PubChem Compound IDCID 9961766.
TargetIntegrin alpha-4Antagonist[1]
Ref 1A small-molecule, tight-binding inhibitor of the integrin alpha(4)beta(1) blocks antigen-induced airway responses and inflammation in experimental asthma in sheep. Am J Respir Crit Care Med. 2000 Aug;162(2 Pt 1):603-11. To Reference



 

Welcome to sign our Guestbook.

If you find any error in data or bug in web service, please kindly report it to Dr. Zhu.


Dr. Chen Yuzong
Deputy Director of Center for Computational Science and Engineering
Professor in Department of Pharmacy
National University of Singapore, Singapore


All rights reserved.

   
 
 
Computer-aided Drug Design
about BIDD |  databases |  software |  teaching |  research |  links

 

Department of Computational Science | National University of Singapore | Blk S17, 3 Science Drive 2, Singapore 117543