DM-4103

CAT: 0804-HY-W702907Size: 1 EachDry Ice: NoHazardous: No

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Description

DM-4103 is a major metabolite of Tolvaptan that is metabolized primarily by the CYP3A4 enzyme in the liver. DM-4103 inhibits the ability of human liver transporters NTCP, BSEP, MRP2, MRP3, MRP4 (IC50 values are 16.3, 4.15, 51.0, 44.6, 4.26 μM, respectively) and bile acid transport in SCHH cells. DM-4103 can be used in the study of autosomal dominant polycystic kidney disease (ADPKD)[2].

CAS Number

1346599-56-1

UNSPSC

12352005

Hazard Statement

H302-H315-H319-H335

Target

P-glycoprotein

Related Pathways

Membrane Transporter/Ion Channel

Applications

Metabolism-protein/nucleotide metabolism

Field of Research

Metabolic Disease

Smiles

CC1=CC=CC=C1C(NC2=CC(C)=C(C(NC3=C(C(CCC(O)=O)=O)C=C(Cl)C=C3)=O)C=C2)=O

Molecular Formula

C26H23ClN2O5

Molecular Weight

478.92

Precautions

P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P330-P362+P364-P403+P233-P405-P501

References & Citations

[1]Wan W L, et al. Synthesis of the major metabolites of Tolvaptan[J]. Chinese Chemical Letters, 2012, 23 (12) : 1343-1346.|[2]Slizgi JR, et al. Inhibition of Human Hepatic Bile Acid Transporters by Tolvaptan and Metabolites: Contributing Factors to Drug-Induced Liver Injury? Toxicol Sci. 2016 Jan;149 (1) :237-50.

Shipping Conditions

Room temperature

Scientific Category

Reference compound1

Clinical Information

No Development Reported

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 Number	1346599-56-1
PubChem CID	71752623
IUPAC Name	4-[5-chloro-2-[[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]amino]phenyl]-4-oxobutanoic acid
Molecular Formula	C26H23ClN2O5
Molecular Weight	478.9
XLogP	4.6
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Heavy Atom Count	34
Formal Charge	0
Complexity	759

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

CAS: 1346599-56-1

CID: 71752623

Formula: C26H23ClN2O5

MW: 478.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	478.9
XLogP3	4.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	8
Exact Mass	478.1295495
Monoisotopic Mass	478.1295495
Topological Polar Surface Area	113 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	759
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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