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
Logarithm of the Partition Coefficient (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
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
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.