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Vodudeutentan sodium

CAT: 0931-T202947-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202947-01Size:10 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2364572-10-9
Bioactivity
Vodudeutentan acts as an antagonist of the endothelin B receptor (ETBR; EDNRB), and has potential immunomodulatory and antitumor activities.
Smiles
O=C(N1[C@@H](CCC[C@@H]1C[2H])C[2H])N[C@@H](CC(C)(C)C)C(N[C@@H](C(N[C@@H](C([O-])=O)CCCC)=O)CC2=CN(C(OC)=O)C3=CC=CC=C23)=O.[Na+]
Molecular Formula
C34H48D2N5NaO7
Molecular Weight
665.79
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

BQ-788, di(methyl-d)-

ENB-003 is a selective and potent inhibitor of the endothelin B receptor (ETBR) being investigated for cancer.

CAS Number2364572-10-9
PubChem CID145722637
IUPAC Namesodium (2R)-2-[[(2R)-2-[[(2S)-2-[[(2R,6S)-2,6-bis(deuteriomethyl)piperidine-1-carbonyl]amino]-4,4-dimethylpentanoyl]amino]-3-(1-methoxycarbonylindol-3-yl)propanoyl]amino]hexanoate
Molecular FormulaC34H50N5NaO7
Molecular Weight665.8
Topological Polar Surface Area162
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Heavy Atom Count47
Formal Charge0
Complexity1080
SMILES
[2H]C[C@H]1CCC[C@H](N1C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@H](CC2=CN(C3=CC=CC=C32)C(=O)OC)C(=O)N[C@H](CCCC)C(=O)[O-])C[2H].[Na+]
InChI
InChI=1S/C34H51N5O7.Na/c1-8-9-16-25(31(42)43)35-29(40)26(18-23-20-38(33(45)46-7)28-17-11-10-15-24(23)28)36-30(41)27(19-34(4,5)6)37-32(44)39-21(2)13-12-14-22(39)3;/h10-11,15,17,20-22,25-27H,8-9,12-14,16,18-19H2,1-7H3,(H,35,40)(H,36,41)(H,37,44)(H,42,43);/q;+1/p-1/t21-,22+,25-,26-,27+;/m1./s1/i2D,3D;
InChIKey
QCVIFBRTTLMEOV-ZOHSNMQTSA-M
Chemical Structure
2D Structure
2D structure of BQ-788, di(methyl-d)-
CAS: 2364572-10-9
CID: 145722637
Formula: C34H50N5NaO7
MW: 665.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight665.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count7
Rotatable Bond Count14
Exact Mass665.37334672
Monoisotopic Mass665.37334672
Topological Polar Surface Area162 Ų
Heavy Atom Count47
Formal Charge0
Complexity1080
Isotope Atom Count2
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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