Details of the Drug

General Information of Drug (ID: DMLO9FU)

Drug Name
Fluo-3
Synonyms
121714-13-4; 123632-39-3; 23D4W0B50Y; AC1L2XTQ; AKOS015894386; C11369; CHEBI:5107; CHEMBL509919; CTK8F0793; Fluo 3; Fluo-3; Fluo-3, suitable for fluorescence, ~70%; Fluo-3-AM; Glycine,N-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-6-hydroxy-3-oxo-3H-xanthen-9-yl)phenoxy]ethoxy]-4-methylphenyl]-N-(carboxymethyl)-; OZLGRUXZXMRXGP-UHFFFAOYSA-N; SCHEMBL28109; UNII-23D4W0B50Y; ZINC8295051
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
3		 Molecular Weight 769.537
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 16
Hydrogen Bond Donor Count 5
Hydrogen Bond Acceptor Count 15
Chemical Identifiers
Formula
C36H30Cl2N2O13
IUPAC Name
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
Canonical SMILES
CC1=CC(=C(C=C1)N(CC(=O)O)CC(=O)O)OCCOC2=C(C=CC(=C2)C3=C4C=C(C(=O)C=C4OC5=CC(=C(C=C53)Cl)O)Cl)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C36H30Cl2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKey
OZLGRUXZXMRXGP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
104978
ChEBI ID
ChEBI:5107
CAS Number
123632-39-3
VARIDT ID
DR00344

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Multidrug resistance-associated protein 1 (ABCC1) DTSYQGK MRP1_HUMAN Substrate [1]
Organic anion transporting polypeptide 1B1 (SLCO1B1) DT3D8F0 SO1B1_HUMAN Substrate [2]
Organic anion transporting polypeptide 1B3 (SLCO1B3) DT9C1TS SO1B3_HUMAN Substrate [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Export pumps for anionic conjugates encoded by MRP genes. Adv Enzyme Regul. 1999;39:237-46.
2 Effect of pregnane X receptor ligands on transport mediated by human OATP1B1 and OATP1B3. Eur J Pharmacol. 2008 Apr 14;584(1):57-65.