Details of the Drug

General Information of Drug (ID: DMT1NW2)

Drug Name
8(S)-amino-2(R)-methyl-7-oxononanoic acid
Synonyms
8(S)-Amino-2(R)-methyl-7-oxononanoic acid; CHEMBL465576; Nonanoic acid, 8-amino-2-methyl-7-oxo-, (S-(R*,S*))-; 181886-81-7; SCHEMBL4098289; AC1L42P6; DTXSID90171213; BDBM50292361; (2R,8S)-8-amino-2-methyl-7-oxononanoic acid; (2R,8S)-2-Methyl-7-oxo-8-aminononanoic acid
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) 201.26
Logarithm of the Partition Coefficient (xlogp) -1.6
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C10H19NO3
IUPAC Name
(2R,8S)-8-amino-2-methyl-7-oxononanoic acid
Canonical SMILES
C[C@H](CCCCC(=O)[C@H](C)N)C(=O)O
InChI
InChI=1S/C10H19NO3/c1-7(10(13)14)5-3-4-6-9(12)8(2)11/h7-8H,3-6,11H2,1-2H3,(H,13,14)/t7-,8+/m1/s1
InChIKey
YBWPFLPQZXWNNM-SFYZADRCSA-N
Cross-matching ID
PubChem CID
177363
CAS Number
181886-81-7
TTD ID
D0SZ9E

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Leukotriene A-4 hydrolase (LTA4H) TTXZEAJ LKHA4_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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
Leukotriene A-4 hydrolase (LTA4H) DTT LTA4H 1.31E-48 -1.22 -2.21
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Isolation and structure of leukotriene-A4 hydrolase inhibitor: 8(S)-amino-2(R)-methyl-7-oxononanoic acid produced by Streptomyces diastaticus. J Nat Prod. 1996 Oct;59(10):962-4.