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
Topological Polar Surface Area (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
CHEBI:17381
CAS Number
487-90-1
DrugBank ID
DB02272
TTD ID
D0U6QC

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.