BILIRUBIN

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Synonyms
Status
Molecule Category Free-form
UNII RFM9X3LJ49
EPA CompTox DTXSID8060905

Structure

InChI Key BPYKTIZUTYGOLE-IFADSCNNSA-N
Smiles C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChI
InChI=1S/C33H36N4O6/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/h7-8,13-14,34-35H,1-2,9-12,15H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H36N4O6
Molecular Weight 584.67
AlogP 4.53
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 12.0
Polar Surface Area 164.38
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 43.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - 720 15.29-32.05
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- - - 720 15.29-32.05
Salmonella enterica subsp. enterica serovar Typhimurium
- - - - 54-82

Cross References

Resources Reference
CAS NUMBER 635-65-4
ChEBI 16990
ChEMBL CHEMBL501680
FDA SRS RFM9X3LJ49
Guide to Pharmacology 4577
KEGG C00486
PDB BLR
PubChem 5280352
SureChEMBL SCHEMBL19065
ZINC ZINC000018007499
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