Details of the Drug

General Information of Drug (ID: DM5HMTB)

Drug Name
Porphobilinogen
Synonyms
porphobilinogen; 487-90-1; 3-[5-(AMINOMETHYL)-4-(CARBOXYMETHYL)-1H-PYRROL-3-YL]PROPANOIC ACID; UNII-74KHC72QXK; 1H-Pyrrole-3-propanoic acid, 5-(aminomethyl)-4-(carboxymethyl)-; 2-aminomethylpyrrol-3-acetic acid 4-propionic acid; 74KHC72QXK; PBG; CHEBI:17381; 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propanoic acid; 5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrole-3-propionic acid; 3-(5-(Aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid; 5-(aminomethyl)-4-(carboxymethyl)-pyrrole-3-propionic acid
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 226.23
Logarithm of the Partition Coefficient (xlogp) -3.5
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C10H14N2O4
IUPAC Name
3-[5-(aminomethyl)-4-(carboxymethyl)-1H-pyrrol-3-yl]propanoic acid
Canonical SMILES
C1=C(C(=C(N1)CN)CC(=O)O)CCC(=O)O
InChI
InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
InChIKey
QSHWIQZFGQKFMA-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
1021
ChEBI ID
CHEMBL17381
CAS Number
487-90-1
UNII
74KHC72QXK
DrugBank ID
DB02272
TTD ID
D0U6QC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
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.