Details of the Drug

General Information of Drug (ID: DM7IGRT)

Drug Name

Z-Ala-Leu-lle-Agly-Ile-Val-NHBzl

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

809

Logarithm of the Partition Coefficient (xlogp)

5.9

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C42H64N8O8
IUPAC Name: benzyl N-[1-[[1-[[1-[2-[[1-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
Canonical SMILES: CCC(C)C(C(=O)NC(C(C)C)C(=O)NCC1=CC=CC=C1)NC(=O)NNC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2
InChI: InChI=1S/C42H64N8O8/c1-10-28(8)35(40(55)47-34(27(6)7)39(54)43-23-30-17-13-11-14-18-30)48-41(56)50-49-38(53)33(22-26(4)5)46-37(52)32(21-25(2)3)45-36(51)29(9)44-42(57)58-24-31-19-15-12-16-20-31/h11-20,25-29,32-35H,10,21-24H2,1-9H3,(H,43,54)(H,44,57)(H,45,51)(H,46,52)(H,47,55)(H,49,53)(H2,48,50,56)
InChIKey: XSXSYDVWNYPPNF-UHFFFAOYSA-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
Cathepsin K (CTSK)	DTT	CTSK	2.85E-01	-1.14	-2.61

Molecular Expression Atlas (MEA)

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References

1	Azapeptides structurally based upon inhibitory sites of cystatins as potent and selective inhibitors of cysteine proteases. J Med Chem. 2002 Sep 12;45(19):4202-11.