Drug Information
| General Information | ||||||
|---|---|---|---|---|---|---|
| Drug ID |
DR00252
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| Drug Name |
Bilirubin
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| Synonyms |
21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hexahydro-3,7,13,18-tetramethyl-1,19-dioxo-; AI3-23078; BPYKTIZUTYGOLE-IFADSCNNSA-N; BRN 0074376; Biline-8,12-dipropionic acid, 1,10,19,22,23,24-hexahydro-2,7,13,17-tetramethyl-1,19-dioxo-3,18-divinyl-; Bilirubin IX-alpha; Bilirubin IXalpha; Bilirubin, 99%; CHEBI:16990; EINECS 211-239-7; Hematoidin; Hemetoidin; MFCD00005499; NSC 26685; PHEOPHYTIN; Principal bile pigment; RFM9X3LJ49; UNII-RFM9X3LJ49
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| Drug Type |
Small molecular drug
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| Indication | Discovery agent [ICD11:N.A.] | Investigative | ||||
| Structure |
|
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| 3D MOL | 2D MOL | |||||
| Formula |
C33H36N4O6
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| Canonical SMILES |
CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)C=C4C(=C(C(=O)N4)C=C)C
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| 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-
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| InChIKey |
BPYKTIZUTYGOLE-IFADSCNNSA-N
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| CAS Number |
CAS 635-65-4
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| Pharmaceutical Properties | Molecular Weight | 584.7 | Topological Polar Surface Area | 164 | ||
| Heavy Atom Count | 43 | Rotatable Bond Count | 12 | |||
| Hydrogen Bond Donor Count | 6 | Hydrogen Bond Acceptor Count | 6 | |||
| XLogP |
2.9
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| PubChem CID | ||||||
| PubChem SID |
10319019
,103619919
,111677770
,113853139
,11537670
,117636345
,124636399
,126522981
,126628628
,127269546
,127269547
,127269548
,127269549
,134977906
,135252701
,135253133
,137144061
,138836811
,144072300
,14935827
,24848604
,24891751
,25630735
,26612105
,26681048
,26749657
,3769
,39289522
,47348442
,47868681
,47942824
,49746883
,49834296
,49893925
,50096481
,50096483
,53789017
,57357704
,57647150
,80330271
,8144728
,85245571
,85248032
,85248034
,8616233
,87563495
,88266590
,92718032
,99455424
,99455426
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| ChEBI ID |
CHEBI:16990
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| TTD Drug ID | ||||||
| DT(s) Transporting This Drug | MRP2 | Transporter Info | Multidrug resistance-associated protein 2 | Substrate | [1] | |
| OATP1B1 | Transporter Info | Organic anion transporting polypeptide 1B1 | Substrate | [2] | ||
| OATP1B3 | Transporter Info | Organic anion transporting polypeptide 1B3 | Substrate | [2] | ||
| Drug-Transporter Activity Data | ||||||
| Drug-Transporter Activity Data | MRP2 | Transporter Info | Km =0.7 microM | Human embryonic kidney cells (HEK293)-MRP2 | [1] | |
| MRP2 | Transporter Info | Km =0.9 microM | Human embryonic kidney cells (HEK293)-MRP2 | [1] | ||
| OATP1B1 | Transporter Info | Km =0.1 microM | Human embryonic kidney cells (HEK293)-OATP1B1 | [3] | ||
| OATP1B1 | Transporter Info | Km =0.28 microM | Human embryonic kidney cells (HEK293)-OATP1B1 | [3] | ||
| OATP1B1 | Transporter Info | Km =0.0076 microM | Oocytes-OATP1B1 | [2] | ||
| OATP1B3 | Transporter Info | Km =0.5 microM | Human embryonic kidney cells (HEK293)-OATP1B3 | [3] | ||
| OATP1B3 | Transporter Info | Km =0.0391 microM | Oocytes-OATP1B3 | [2] | ||
| References | ||||||
| 1 | Transport of monoglucuronosyl and bisglucuronosyl bilirubin by recombinant human and rat multidrug resistance protein 2. Hepatology. 1999 Aug;30(2):485-90. | |||||
| 2 | Role of organic anion-transporting polypeptides, OATP-A, OATP-C and OATP-8, in the human placenta-maternal liver tandem excretory pathway for foetal bilirubin. Biochem J. 2003 May 1;371(Pt 3):897-905. | |||||
| 3 | Hepatic uptake of bilirubin and its conjugates by the human organic anion transporter SLC21A6. J Biol Chem. 2001 Mar 30;276(13):9626-30. | |||||
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