Details of the Drug

General Information of Drug (ID: DMCA0WJ)

Drug Name
Biliverdine Ix Alpha
Synonyms
biliverdine; UNII-O9MIA842K9; NSC 62793; O9MIA842K9; CHEBI:17033; Biliverdin IX; 8,12-bis(2-carboxyethyl)-2,7,13,17-tetramethyl-3,18-divinylbilin-1(19)(21H,24H)-dione; Biliverdine dihydrochloride; QBUVFDKTZJNUPP-BBROENKCSA-N; Protobiliverdin IX; EINECS 204-042-2
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 582.6
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 11
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C33H34N4O6
IUPAC Name
3-[(2Z,5Z)-2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethenyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethenyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoic acid
Canonical SMILES
CC\\1=C(/C(=C/C2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/N/C1=C\\C4=NC(=O)C(=C4C)C=C)CCC(=O)O
InChI
InChI=1S/C33H34N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,34-35H,1-2,9-12H2,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b24-13-,27-14-,28-15-
InChIKey
RCNSAJSGRJSBKK-NSQVQWHSSA-N
Cross-matching ID
PubChem CID
5280353
ChEBI ID
CHEBI:17033
CAS Number
114-25-0
DrugBank ID
DB02073
TTD ID
D06SCF

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]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Interleukin-18 (IL18) OTBB2A8O IL18_HUMAN Protein Interaction/Cellular Processes [2]
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 Carbon monoxide donors or heme oxygenase-1 (HO-1) overexpression blocks interleukin-18-mediated NF-kappaB-PTEN-dependent human cardiac endothelial cell death. Free Radic Biol Med. 2008 Feb 1;44(3):284-98. doi: 10.1016/j.freeradbiomed.2007.08.012. Epub 2007 Aug 24.