Details of the Drug

General Information of Drug (ID: DML16BT)

Drug Name
Z-Ala-Leu-Phe-Agly-Ile-Val-OMe
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 767.9
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 7
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C39H57N7O9
IUPAC Name
methyl 3-methyl-2-[[3-methyl-2-[[[2-[[4-methyl-2-[2-(phenylmethoxycarbonylamino)propanoylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]pentanoyl]amino]butanoate
Canonical SMILES
CCC(C)C(C(=O)NC(C(C)C)C(=O)OC)NC(=O)NNC(=O)C(CC1=CC=CC=C1)NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C39H57N7O9/c1-9-25(6)32(36(50)43-31(24(4)5)37(51)54-8)44-38(52)46-45-35(49)30(21-27-16-12-10-13-17-27)42-34(48)29(20-23(2)3)41-33(47)26(7)40-39(53)55-22-28-18-14-11-15-19-28/h10-19,23-26,29-32H,9,20-22H2,1-8H3,(H,40,53)(H,41,47)(H,42,48)(H,43,50)(H,45,49)(H2,44,46,52)
InChIKey
ONHOINLCWRTXCR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44355205
TTD ID
D07RDV

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cathepsin B (CTSB) TTF2LRI CATB_HUMAN Inhibitor [1]
Cathepsin K (CTSK) TTDZN01 CATK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.