Details of the Drug

General Information of Drug (ID: DMPIQTE)

Drug Name
2-Phenylheme
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
1		 Molecular Weight 692.6
Topological Polar Surface Area Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C40H36FeN4O4
IUPAC Name
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-20-phenylporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
Canonical SMILES
CC1=C(C2=C(C3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)C=C)C)C(=C3CCC(=O)O)C)C6=CC=CC=C6)CCC(=O)O.[Fe+2]
InChI
InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30;/h7-13,18-20H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2
InChIKey
FQZJPOQXUNESIK-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
17753777
DrugBank ID
DB03906
TTD ID
D02AVZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Heme oxygenase 1 (HMOX1) TTI6V2A HMOX1_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 Chemoprevention of severe neonatal hyperbilirubinemia. Semin Perinatol. 2004 Oct;28(5):365-8.
3 The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
4 DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Nucleic Acids Res. 2011 Jan;39(Database issue):D1035-41.
5 Adenovirus-mediated heme oxygenase-1 gene delivery inhibits injury-induced vascular neointima formation. Circulation. 2001 Nov 27;104(22):2710-5.