Details of the Drug

General Information of Drug (ID: DMLR2FB)

Drug Name
12-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 694.6
Topological Polar Surface Area Not Available
Rotatable Bond Count 9
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 8
Chemical Identifiers
Formula
C40H38FeN4O4
IUPAC Name
3-[18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-10-phenyl-7,8-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;iron(2+)
Canonical SMILES
CC1C(C2=NC1=C(C3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)CCC(=O)O)CCC(=O)O)C)C)C=C)C6=CC=CC=C6)C=C.[Fe+2]
InChI
InChI=1S/C40H40N4O4.Fe/c1-7-26-24(6)39-38(25-12-10-9-11-13-25)40-27(8-2)21(3)32(43-40)18-30-22(4)28(14-16-36(45)46)34(41-30)20-35-29(15-17-37(47)48)23(5)31(42-35)19-33(26)44-39;/h7-13,18-20,24,26H,1-2,14-17H2,3-6H3,(H4,41,42,43,44,45,46,47,48);/q;+2/p-2
InChIKey
ODMHOWCUYFSODS-UHFFFAOYSA-L
Cross-matching ID
PubChem CID
5287448
DrugBank ID
DB02468
TTD ID
D0S8UN

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.