Details of the Drug

General Information of Drug (ID: DM9JECY)

Drug Name
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID
Synonyms
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID; CHEMBL11306; PLH; (n-(2-hydroxamatemethylene-4-methyl-pentoyl)phenylalanyl)methyl amine; 1mnc; 3-BMMHMH; AC1Q5QCC; AC1L4YVK; (2r)-n4-hydroxy-n1-[(2s)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)butanediamide; SCHEMBL5502507; PNU-99533; BDBM50031795; DB08403; 108383-58-0; (R)-N*4*-Hydroxy-2-isobutyl-N*1*-((S)-1-methylcarbamoyl-2-phenyl-ethyl)-succinamide; 3-((Benzyl)(methylaminocarbonyl)methylaminocarbonyl)N-hydroxy-5-methylhexanamide
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): 0 Molecular Weight (mw) 349.4
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C18H27N3O4
IUPAC Name
(2R)-N'-hydroxy-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-(2-methylpropyl)butanediamide
Canonical SMILES
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC
InChI
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1
InChIKey
MOPRTFSMCQNUCT-CABCVRRESA-N
Cross-matching ID
PubChem CID
194777
CAS Number
108383-58-0
DrugBank ID
DB08403
TTD ID
D0R2BO

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Matrix metalloproteinase-1 (MMP-1) TTMX39J MMP1_HUMAN Inhibitor [1]
Matrix metalloproteinase-8 (MMP-8) TTGA1IV MMP8_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.