Details of the Drug

General Information of Drug (ID: DMLRVEJ)

Drug Name

KMI-172

Synonyms

KMI-172; CHEMBL239383

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1031.099

Logarithm of the Partition Coefficient (xlogp)

-1.6

Rotatable Bond Count (rotbonds)

32

Hydrogen Bond Donor Count (hbonddonor)

13

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C47H66N8O16S
IUPAC Name: (4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2R,3R)-4-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-4-oxo-1-phenylsulfanylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([C@H](CSC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N)O
InChI: 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

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Beta-secretase (BACE)	DTT	NO-GeName	6.98E-04	1.03	2.84

Molecular Expression Atlas (MEA)

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References

1	Design and synthesis of BACE1 inhibitors containing a novel norstatine derivative (2R,3R)-3-amino-2-hydroxy-4-(phenylthio)butyric acid. Bioorg Med Chem Lett. 2007 Mar 15;17(6):1629-33.