Drug Information

General Information
Drug ID
DR00229
Drug Name
Ochratoxin A
Synonyms
(-)-N-((5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenylalanine; 303-47-9; 3R14S-OCHRATOXIN A; Antibiotic 9663; C20H18ClNO6; CHEBI:7719; N-(((3R)-5-Chloro-8-hydroxy-3-methyl-1-oxo-7-isochromanyl)carbonyl)-3-phenyl-L-alanine; NCI-C56586; NSC 201422; OTA; Ochratoxin A; Ochratoxin A, aspergillus ochraceus; Ochratoxin A-BSA conjugate from Aspergillus ochraceus; Phenylalanine - ochratoxin A; RWQKHEORZBHNRI-BMIGLBTASA-N; UNII-1779SX6LUY
Drug Type
Small molecular drug
Indication Discovery agent [ICD11:N.A.] Investigative
Structure
3D MOL 2D MOL
Formula
C20H18ClNO6
Canonical SMILES
CC1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)NC(CC3=CC=CC=C3)C(=O)O)Cl
InChI
InChI=1S/C20H18ClNO6/c1-10-7-12-14(21)9-13(17(23)16(12)20(27)28-10)18(24)22-15(19(25)26)8-11-5-3-2-4-6-11/h2-6,9-10,15,23H,7-8H2,1H3,(H,22,24)(H,25,26)/t10-,15+/m1/s1
InChIKey
RWQKHEORZBHNRI-BMIGLBTASA-N
CAS Number
CAS 303-47-9
Pharmaceutical Properties Molecular Weight 403.8 Topological Polar Surface Area 113
Heavy Atom Count 28 Rotatable Bond Count 5
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 6
XLogP
4.7
PubChem CID
442530
PubChem SID
10299065 ,103724058 ,104627857 ,11120179 ,11120667 ,11121155 ,11147262 ,118696750 ,12141 ,124892384 ,134350815 ,135697901 ,137023330 ,143857343 ,162222995 ,16490396 ,170481060 ,178101387 ,184581817 ,198986655 ,224840091 ,226405585 ,241182305 ,24712295 ,24860804 ,24870560 ,24897954 ,24897972 ,26755747 ,26755748 ,3139649 ,36886052 ,47662027 ,47736217 ,48334225 ,48334226 ,48414248 ,48423859 ,49759540 ,49855309 ,50111288 ,53790274 ,56310922 ,56312193 ,56313137 ,56313924 ,57649028 ,74764013 ,85844004 ,88782767
ChEBI ID
CHEBI:7719
TTD Drug ID
D0KN6Q
DT(s) Transporting This Drug ABCA8 Transporter Info ATP-binding cassette sub-family A member 8 Substrate [1]
OAT1 Transporter Info Organic anion transporter 1 Substrate [2]
OAT3 Transporter Info Organic anion transporter 3 Substrate [2]
OAT4 Transporter Info Organic anion transporter 4 Substrate [3]
Drug-Transporter Activity Data
Drug-Transporter Activity Data ABCA8 Transporter Info Km =0.4 microM Xenopus laevis oocytes-ABCA8 [1]
OAT1 Transporter Info Km =0.42 microM Proximal tubule (S2) cells-OAT1 [2]
OAT3 Transporter Info Km =0.75 microM Proximal tubule (S2) cells-OAT3 [2]
OAT4 Transporter Info Km =22.9 microM Proximal tubule (S2) cells-OAT4 [3]
References
1 Functional analysis of ABCA8, a new drug transporter. Biochem Biophys Res Commun. 2002 Oct 18;298(1):41-5.
2 Characterization of ochratoxin A transport by human organic anion transporters. Life Sci. 2001 Sep 21;69(18):2123-35.
3 Role of human organic anion transporter 4 in the transport of ochratoxin A. Biochim Biophys Acta. 2002 Jun 12;1590(1-3):64-75.

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