Details of the Drug

General Information of Drug (ID: DMQXPM3)

Drug Name
3-(2-Aminoethyl)-4-(Aminomethyl)Heptanedioic Acid
Synonyms 3-(2-AMINOETHYL)-4-(AMINOMETHYL)HEPTANEDIOIC ACID; (3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid; AC1NRCOO
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): 1 Molecular Weight (mw) 232.28
Topological Polar Surface Area (xlogp) -6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C10H20N2O4
IUPAC Name
(3R,4S)-3-(2-aminoethyl)-4-(aminomethyl)heptanedioic acid
Canonical SMILES
C(CC(=O)O)[C@H](CN)[C@H](CCN)CC(=O)O
InChI
InChI=1S/C10H20N2O4/c11-4-3-7(5-10(15)16)8(6-12)1-2-9(13)14/h7-8H,1-6,11-12H2,(H,13,14)(H,15,16)/t7-,8-/m1/s1
InChIKey
QMRGRIXXWLVLTR-HTQZYQBOSA-N
Cross-matching ID
PubChem CID
5289108
DrugBank ID
DB02878
TTD ID
D0MD4U

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Delta-aminolevulinic acid dehydratase (ALAD) TTJHKYD HEM2_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.
2 Exploring proteomes and analyzing protein processing by mass spectrometric identification of sorted N-terminal peptides. Nat Biotechnol. 2003 May;21(5):566-9.