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DM-4111

CAT: 0013-GTR19257699-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19257699-01Size:10 mg
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Description
DM-4111, one of the primary monohydroxy metabolites of Tolvaptan, is an effective vasopressin V2 receptor (vasopressin V2 receptor) inhibitor. By inhibiting water reabsorption in renal tubules, it facilitates the excretion of electrolyte-free water. DM-4111 holds potential for research in cardiovascular diseases.
CAS Number
926035-36-1
Field of Research
Metabolism Research, Pharmacology & Drug Discovery
Smiles
C (=O) (N1C=2C ([C@@H] (O) [C@@H] (O) CC1) =CC (Cl) =CC2) C3=C (C) C=C (NC (=O) C4=C (C) C=CC=C4) C=C3
Molecular Formula
C26H25ClN2O4
Molecular Weight
464.94
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Tolvaptan metabolite DM-4111
CAS Number926035-36-1
PubChem CID101425539
IUPAC NameN-[4-[(4S,5R)-7-chloro-4,5-dihydroxy-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]-3-methylphenyl]-2-methylbenzamide
Molecular FormulaC26H25ClN2O4
Molecular Weight464.9
XLogP3.8
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count33
Formal Charge0
Complexity706
SMILES
CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CC[C@@H]([C@@H](C4=C3C=CC(=C4)Cl)O)O)C
InChI
InChI=1S/C26H25ClN2O4/c1-15-5-3-4-6-19(15)25(32)28-18-8-9-20(16(2)13-18)26(33)29-12-11-23(30)24(31)21-14-17(27)7-10-22(21)29/h3-10,13-14,23-24,30-31H,11-12H2,1-2H3,(H,28,32)/t23-,24+/m0/s1
InChIKey
VAVCSBDSVJMVNG-BJKOFHAPSA-N
Chemical Structure
2D Structure
2D structure of Tolvaptan metabolite DM-4111
CAS: 926035-36-1
CID: 101425539
Formula: C26H25ClN2O4
MW: 464.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight464.9
XLogP33.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass464.1502850
Monoisotopic Mass464.1502850
Topological Polar Surface Area89.9 Ų
Heavy Atom Count33
Formal Charge0
Complexity706
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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