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3 Drugs in Development

3 Drugs in Development

Synopsis

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Chemistry

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Also known as: Bq-788, di(methyl-d)-, 2364572-10-9, D-norleucine, n-((cis-2,6-di(methyl-d)-1-piperidinyl)carbonyl)-4-methyl-l-leucyl-1-(methoxycarbonyl)-d-tryptophyl-, sodium salt, Unii-aay8r26vdx, Enb003, Enb-003 [who-dd]

Molecular Formula

C₃₄H₅₀N₅NaO₇

Molecular Weight

665.8 g/mol

InChI Key

QCVIFBRTTLMEOV-ZOHSNMQTSA-M

FDA UNII

AAY8R26VDX

Endothelin B Receptor Blocker ENB 003 is an antagonist of the immune checkpoint endothelin B receptor (ETBR; EDNRB), with potential immunomodulating and antineoplastic activities. Upon administration, the ETBR blocker ENB 003 selectively targets and binds to ETBR expressed on tumor cells. This prevents ETBR-mediated signaling and may abrogate the immunosuppressive tumor microenvironment (TME), may enhance a T-cell mediated anti-tumor immune response and may inhibit proliferation of ETBR-expressing tumor cells. ETBR, a G-protein coupled receptor, is overexpressed in a variety of tumor cell types and plays a key role in tumor cell proliferation, invasion, epithelial-mesenchymal transition (EMT) and angiogenesis. It also plays a role in tumor immunosuppression and blocks T-cell trafficking.

1 2D Structure

ENB003

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(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

2.1.2 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;

2.1.3 InChI Key

QCVIFBRTTLMEOV-ZOHSNMQTSA-M

2.1.4 Canonical SMILES

CCCCC(C(=O)[O-])NC(=O)C(CC1=CN(C2=CC=CC=C21)C(=O)OC)NC(=O)C(CC(C)(C)C)NC(=O)N3C(CCCC3C)C.[Na+]

2.1.5 Isomeric 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+]

2.2 Other Identifiers

2.2.1 UNII

AAY8R26VDX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Bq-788, Di(methyl-d)-

2. 2364572-10-9

3. D-norleucine, N-((cis-2,6-di(methyl-d)-1-piperidinyl)carbonyl)-4-methyl-l-leucyl-1-(methoxycarbonyl)-d-tryptophyl-, Sodium Salt

4. Unii-aay8r26vdx

5. Enb003

6. Enb-003 [who-dd]

7. Enb-003

2.4 Create Date

2020-01-23

3 Chemical and Physical Properties

Molecular Formula	C₃₄H₅₀N₅NaO₇
Molecular Weight	665.8 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	14
Exact Mass	665.37334672 g/mol
Monoisotopic Mass	665.37334672 g/mol
Topological Polar Surface Area	162 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1080
Isotope Atom Count	2
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2