Details of the Drug

General Information of Drug (ID: DMP9AIH)

Drug Name
GNF-PF-5434
Synonyms
GNF-PF-5434; CHEMBL486232; N~2~-(MORPHOLIN-4-YLCARBONYL)-N~1~-[(1S,2E)-1-(2-PHENYLETHYL)-3-(PHENYLSULFONYL)PROP-2-ENYL]-D-LEUCINAMIDE; MORPHOLINE-4-CARBOXYLIC ACID (1-(3-BENZENESULFONYL-1-PHENETHYLALLYLCARBAMOYL)-3-METHYLBUTYL)-AMIDE; N-[(1S)-1-[[(E,1S)-3-(benzenesulfonyl)-1-phenethyl-allyl]carbamoyl]-3-methyl-butyl]morpholine-4-carboxamide; AC1NRAGB; SCHEMBL7352997; BDBM50243232; K-11017; 4-Morpholinecarboxamide, N-[(1S)-3-methyl-1-[[[(1S,2E)-1-(2-phenylethyl)-3-(phenylsulfonyl)-2-propenyl]amino]carbonyl]butyl]-
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): 2 Molecular Weight (mw) 527.7
Logarithm of the Partition Coefficient (xlogp) 3.7
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H37N3O5S
IUPAC Name
N-[(2S)-1-[[(E,3S)-1-(benzenesulfonyl)-5-phenylpent-1-en-3-yl]amino]-4-methyl-1-oxopentan-2-yl]morpholine-4-carboxamide
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCC1=CC=CC=C1)/C=C/S(=O)(=O)C2=CC=CC=C2)NC(=O)N3CCOCC3
InChI
InChI=1S/C28H37N3O5S/c1-22(2)21-26(30-28(33)31-16-18-36-19-17-31)27(32)29-24(14-13-23-9-5-3-6-10-23)15-20-37(34,35)25-11-7-4-8-12-25/h3-12,15,20,22,24,26H,13-14,16-19,21H2,1-2H3,(H,29,32)(H,30,33)/b20-15+/t24-,26-/m0/s1
InChIKey
YUMYYTORLYHUFW-MSKIIMLESA-N
Cross-matching ID
PubChem CID
5287864
ChEBI ID
CHEMBL486232
DrugBank ID
DB03837
TTD ID
D0L9VP
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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]
Cathepsin S (CTSS) TTUMQVO CATS_HUMAN Inhibitor [1]
Dipeptidyl peptidase I (CTSC) TT4H0V2 CATC_HUMAN Inhibitor [1]
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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) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Substrate optimization for monitoring cathepsin C activity in live cells. Bioorg Med Chem. 2009 Feb 1;17(3):1064-70.