Details of the Drug

General Information of Drug (ID: DMTWNH7)

Drug Name

Z-Arg-Leu-Val-Agly-Val-Ala-NH2

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): 3

Molecular Weight (mw)

747.9

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

21

Hydrogen Bond Donor Count (hbonddonor)

10

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C34H57N11O8
IUPAC Name: benzyl N-[1-[[1-[[1-[2-[[1-[(1-amino-1-oxopropan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
Canonical SMILES: CC(C)CC(C(=O)NC(C(C)C)C(=O)NNC(=O)NC(C(C)C)C(=O)NC(C)C(=O)N)NC(=O)C(CCCN=C(N)N)NC(=O)OCC1=CC=CC=C1
InChI: InChI=1S/C34H57N11O8/c1-18(2)16-24(40-28(47)23(14-11-15-38-32(36)37)41-34(52)53-17-22-12-9-8-10-13-22)29(48)42-26(20(5)6)31(50)44-45-33(51)43-25(19(3)4)30(49)39-21(7)27(35)46/h8-10,12-13,18-21,23-26H,11,14-17H2,1-7H3,(H2,35,46)(H,39,49)(H,40,47)(H,41,52)(H,42,48)(H,44,50)(H4,36,37,38)(H2,43,45,51)
InChIKey: OILQRSUIXCAKPE-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.