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
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.