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
CHEMBL5107
CAS Number
123632-39-3
VARIDT ID
DR00344
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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.