Drug Information

Drug General Information
Drug ID
D06ZJQ
Former ID
DNC007744
Drug Name
KMI-172
Indication Discovery agent Investigative [528637]
Structure
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2D MOL

3D MOL
Formula
C47H66N8O16S
Canonical SMILES
CC(C)CC(C(=O)NC(CSC1=CC=CC=C1)C(C(=O)NC(CC(=O)O)C(=O)NC<br />(C)C(=O)NC(CCC(=O)O)C(=O)NC(CC2=CC=CC=C2)C(=O)O)O)NC(=O<br />)C(C(C)C)NC(=O)C(CCC(=O)O)N
InChI
1S/C47H66N8O16S/c1-24(2)20-31(51-45(68)38(25(3)4)55-41(64)29(48)16-18-35(56)57)44(67)54-34(23-72-28-14-10-7-11-15-28)39(62)46(69)52-32(22-37(60)61)43(66)49-26(5)40(63)50-30(17-19-36(58)59)42(65)53-33(47(70)71)21-27-12-8-6-9-13-27/h6-15,24-26,29-34,38-39,62H,16-23,48H2,1-5H3,(H,49,66)(H,50,63)(H,51,68)(H,52,69)(H,53,65)(H,54,67)(H,55,64)(H,56,57)(H,58,59)(H,60,61)(H,70,71)/t26-,29-,30-,31-,32-,33-,34-,38-,39+/m0/s1
InChIKey
FTFBGPHXUHIRHS-OGBCTUIFSA-N
PubChem Compound ID
44431062
Target and Pathway
Target(s) Beta-secretase Target Info Inhibitor [528637]
References
Ref 528637Bioorg Med Chem Lett. 2007 Mar 15;17(6):1629-33. Epub 2007 Jan 8.Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid.
Ref 528637Bioorg Med Chem Lett. 2007 Mar 15;17(6):1629-33. Epub 2007 Jan 8.Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid.

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