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DM-4103

CAT: 0013-GTR19263106-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19263106-01Size:50 mg
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Description
DM-4103 is a primary metabolite of Tolvaptan, predominantly metabolized by the CYP3A4 enzyme in the liver. In SCHH cells, DM-4103 inhibits the human liver transport proteins NTCP, BSEP, MRP2, MRP3, and MRP4 with IC50 values of 16.3, 4.15, 51.0, 44.6, and 4.26 μM, respectively, and affects bile acid transport. DM-4103 is applicable for research in autosomal dominant polycystic kidney disease (ADPKD) .
CAS Number
1346599-56-1
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
O=C (O) CCC (=O) C1=CC (Cl) =CC=C1NC (=O) C2=CC=C (C=C2C) NC (=O) C=3C=CC=CC3C
Molecular Formula
C26H23ClN2O5
Molecular Weight
478.92
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

DM-4103

DM-4103 is a 4-oxo monocarboxylic acid that is 4-oxobutanoic acid substituted at position 4 with a 5-chloro-2-[2-methyl-4-(2-methylbenzamido)benzamido]phenyl group. An oxobutyric acid metabolite of the vasopressin V2-receptor antagonist tolvaptan. It has a role as a drug metabolite. It is a 4-oxo monocarboxylic acid and a benzenedicarboxamide. It is functionally related to a tolvaptan.

CAS Number1346599-56-1
PubChem CID71752623
IUPAC Name4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-oxobutanoic acid
Molecular FormulaC26H23ClN2O5
Molecular Weight478.9
XLogP4.6
Topological Polar Surface Area113
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count34
Formal Charge0
Complexity759
SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)NC3=C(C=C(C=C3)Cl)C(=O)CCC(=O)O)C
InChI
InChI=1S/C26H23ClN2O5/c1-15-5-3-4-6-19(15)25(33)28-18-8-9-20(16(2)13-18)26(34)29-22-10-7-17(27)14-21(22)23(30)11-12-24(31)32/h3-10,13-14H,11-12H2,1-2H3,(H,28,33)(H,29,34)(H,31,32)
InChIKey
PRTSBHBGYFDAAS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of DM-4103
CAS: 1346599-56-1
CID: 71752623
Formula: C26H23ClN2O5
MW: 478.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight478.9
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass478.1295495
Monoisotopic Mass478.1295495
Topological Polar Surface Area113 Ų
Heavy Atom Count34
Formal Charge0
Complexity759
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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