Details of the Drug

General Information of Drug (ID: DMBPNKT)

Drug Name
SC-44463
Synonyms
SC-44463; CHEMBL45483; n-[3-(n'-hydroxycarboxamido)-2-(2-methylpropyl)-propanoyl]-o-tyrosine-n-methylamide; 104408-38-0; Ihp-tyr-menh2; HTA; AC1L2U0O; SCHEMBL9284838; sc44463; BDBM50104969; DB07926; N-(2-Isobutyl-3-(N'-hydroxycarbonylamido)propanoyl)-O-methyltyrosinemethylamide; N*4*-Hydroxy-2-isobutyl-N*1*-[2-(4-methoxy-phenyl)-1-methylcarbamoyl-ethyl]-succinamide; (2R)-N-hydroxy-N'-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide; Butanediamide, N4-hydroxy-N1-(1-((4-methoxyphenyl)meth
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 379.5
Logarithm of the Partition Coefficient (xlogp) 1.3
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H29N3O5
IUPAC Name
(2R)-N'-hydroxy-N-[(2S)-3-(4-methoxyphenyl)-1-(methylamino)-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
Canonical SMILES
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=C(C=C1)OC)C(=O)NC
InChI
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1
InChIKey
QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Cross-matching ID
PubChem CID
128564
ChEBI ID
CHEMBL45483
CAS Number
104408-38-0
DrugBank ID
DB07926
TTD ID
D0Y1XT
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aggrecanase (ADAMTS5) TTXSU2Y ATS5_HUMAN Inhibitor [1]
Aggrecanase-1 (ADAMTS4) TTYG6BU ATS4_HUMAN Inhibitor [1]
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [2]
Matrix metalloproteinase-2 (MMP-2) TTLM12X MMP2_HUMAN Inhibitor [2]
Matrix metalloproteinase-3 (MMP-3) TTUZ2L5 MMP3_HUMAN Inhibitor [3]
Matrix metalloproteinase-7 (MMP-7) TTMTWOS MMP7_HUMAN Inhibitor [2]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [1]
Matrix metalloproteinase-9 (MMP-9) TT6X50U MMP9_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Matrix metalloproteinase-3 (MMP-3) DTT MMP3 4.17E-112 0.66 2.63
Matrix metalloproteinase-1 (MMP-1) DTT MMP1 2.68E-70 4.53 2.57
Matrix metalloproteinase-7 (MMP-7) DTT MMP7 6.83E-17 0.96 0.8
Matrix metalloproteinase-2 (MMP-2) DTT MMP2 8.17E-01 0.03 0.1
Matrix metalloproteinase-8 (MMP-8) DTT MMP8 1.19E-01 0.07 0.14
Matrix metalloproteinase-9 (MMP-9) DTT MMP9 3.53E-54 2.03 1.94
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of a series of (2R)-N(4)-hydroxy-2-(3-hydroxybenzyl)-N(1)- [(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide derivati... J Med Chem. 2001 Oct 11;44(21):3347-50.
2 A potent, selective inhibitor of matrix metalloproteinase-3 for the topical treatment of chronic dermal ulcers. J Med Chem. 2003 Jul 31;46(16):3514-25.
3 Amide surrogates of matrix metalloproteinase inhibitors: Urea and sulfonamide mimics, Bioorg. Med. Chem. Lett. 7(18):2331-2336 (1997).