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YM 471

CAT: 0013-GTR19224262-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19224262-02Size:50 mg
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Description
YM 471 is an orally bioavailable, non-peptide dual antagonist of the vasopressin V1A and V2 receptors. It is a valuable research tool for investigating the roles of AVP in cardiovascular function, renal water balance, and related disorders in both in vitro and in vivo experimental models.
CAS Number
183173-00-4
Field of Research
Metabolism Research
Smiles
C (=O) (N1C=2C (\C (=C\C (=O) N3CCC (N (C) C) CC3) \C (F) (F) CC1) =CC=CC2) C4=CC=C (NC (=O) C5=C (C=CC=C5) C6=CC=CC=C6) C=C4
Molecular Formula
C39H38F2N4O3
Molecular Weight
648.74
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

YM 471
CAS Number183173-00-4
PubChem CID9810140
IUPAC NameN-[4-[(5Z)-5-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethylidene]-4,4-difluoro-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-2-phenylbenzamide
Molecular FormulaC39H38F2N4O3
Molecular Weight648.7
XLogP6.1
Topological Polar Surface Area73
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count48
Formal Charge0
Complexity1150
SMILES
CN(C)C1CCN(CC1)C(=O)/C=C\2/C3=CC=CC=C3N(CCC2(F)F)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6
InChI
InChI=1S/C39H38F2N4O3/c1-43(2)30-20-23-44(24-21-30)36(46)26-34-33-14-8-9-15-35(33)45(25-22-39(34,40)41)38(48)28-16-18-29(19-17-28)42-37(47)32-13-7-6-12-31(32)27-10-4-3-5-11-27/h3-19,26,30H,20-25H2,1-2H3,(H,42,47)/b34-26-
InChIKey
ICRPTZMWRJGNQI-CLIDGEQKSA-N
Chemical Structure
2D Structure
2D structure of YM 471
CAS: 183173-00-4
CID: 9810140
Formula: C39H38F2N4O3
MW: 648.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight648.7
XLogP36.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass648.29119741
Monoisotopic Mass648.29119741
Topological Polar Surface Area73 Ų
Heavy Atom Count48
Formal Charge0
Complexity1150
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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