Details of the Drug

General Information of Drug (ID: DM9AGCV)

Drug Name
N-Methylleucine
Synonyms
N-Methyl-L-leucine; 3060-46-6; (S)-4-Methyl-2-(methylamino)pentanoic acid; N-Methylleucine; L-Leucine, N-methyl-; N-Me-Leu-OH; MeLeu; methyl-L-leucine; UNII-2YT9687ECD; 2YT9687ECD; H-ALPHA-METHYL-L-LEUCINE; AK107655; N-methyl-l-leu; Leucine, N-methyl-; AC1MCSAQ; SCHEMBL93452; AMGLY00163; CTK1A1168; MolPort-003-925-252; XJODGRWDFZVTKW-LURJTMIESA-N; ZINC160405; KS-00000J9G; FCH835634; ANW-74881; AKOS006282756; CS-W008140; ACM3060466; AJ-15591; SC-82208; KB-58630; AC-24158; AS-19192; DB-038132; TC-163626; AX8020112; X5243; ST24036190; FT-0695191
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) 145.2
Logarithm of the Partition Coefficient (xlogp) -1.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H15NO2
IUPAC Name
(2R)-4-methyl-2-(methylamino)pentanoic acid
Canonical SMILES
CC(C)C[C@H](C(=O)O)NC
InChI
InChI=1S/C7H15NO2/c1-5(2)4-6(8-3)7(9)10/h5-6,8H,4H2,1-3H3,(H,9,10)/t6-/m1/s1
InChIKey
XJODGRWDFZVTKW-ZCFIWIBFSA-N
Cross-matching ID
PubChem CID
6951123
CAS Number
31321-74-1
UNII
RS2PMV5S1P
DrugBank ID
DB04487
TTD ID
D0F6OK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C motif chemokine 10 (CXCL10) TTQOVYA CXL10_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.