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Also known as: E-7386, 1799824-08-0, E7386, I0dx1fg55y, (6s,9as)-n-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide, (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide

Molecular Formula

C₃₉H₄₈FN₉O₄

Molecular Weight

725.9 g/mol

InChI Key

ZGNKNLOBYFTGRG-GIWKVKTRSA-N

FDA UNII

I0DX1FG55Y

CBP/beta-catenin Modulator E7386 is an orally bioavailable, specific inhibitor of the canonical Wnt/beta-catenin signaling pathway, with potential antineoplastic activity. Upon oral administration, CBP/beta-catenin modulator E7386 inhibits beta-catenin and prevents the interaction of beta-catenin with its transcriptional coactivator, CREB (cAMP response element-binding) binding protein (CBP). This prevents binding of beta-catenin/CBP to WRE (Wnt-responsive element), and inhibits the activation of transcription of a wide range of target genes of Wnt/beta-catenin signaling, thereby preventing gene expression of many Wnt-related, pro-survival proteins and suppressing tumor cell growth. The Wnt/beta-catenin signaling pathway regulates cell morphology, motility, and proliferation; aberrant regulation of this pathway leads to neoplastic proliferation. Beta-catenin is frequently mutated in various tumors.

1 2D Structure

E7386

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6S,9aS)-N-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

2.1.2 InChI

InChI=1S/C39H48FN9O4/c1-3-15-47-27-37(51)48-34(20-29-13-14-32(50)21-33(29)40)38(52)46(26-36(48)49(47)39(53)41-22-28-9-6-5-7-10-28)23-30-11-8-12-35(42-30)45-24-31(25-45)44-18-16-43(4-2)17-19-44/h3,5-14,21,31,34,36,50H,1,4,15-20,22-27H2,2H3,(H,41,53)/t34-,36-/m0/s1

2.1.3 InChI Key

ZGNKNLOBYFTGRG-GIWKVKTRSA-N

2.1.4 Canonical SMILES

CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4CC5N(C(C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C

2.1.5 Isomeric SMILES

CCN1CCN(CC1)C2CN(C2)C3=CC=CC(=N3)CN4C[C@H]5N([C@H](C4=O)CC6=C(C=C(C=C6)O)F)C(=O)CN(N5C(=O)NCC7=CC=CC=C7)CC=C

2.2 Other Identifiers

2.2.1 UNII

I0DX1FG55Y

2.3 Synonyms

2.3.1 MeSH Synonyms

1. (6s,9as)-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino(2,1-c)(1,2,4)triazine-1-carboxamide

2. E-7386

3. E7386 Compound

2.3.2 Depositor-Supplied Synonyms

1. E-7386

2. 1799824-08-0

3. E7386

4. I0dx1fg55y

5. (6s,9as)-n-benzyl-8-[[6-[3-(4-ethylpiperazin-1-yl)azetidin-1-yl]pyridin-2-yl]methyl]-6-[(2-fluoro-4-hydroxyphenyl)methyl]-4,7-dioxo-2-prop-2-enyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide

6. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide

7. (6s,9as)-8-((6-(3-(4-ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-n-(phenylmethyl)-2-(2-propen-1-yl)-2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide

8. 2h-pyrazino(2,1-c)(1,2,4)triazine-1(6h)-carboxamide, 8-((6-(3-(4-ethyl-1-piperazinyl)-1-azetidinyl)-2-pyridinyl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)hexahydro-4,7-dioxo-n-(phenylmethyl)-2-(2-propen-1-yl)-, (6s,9as)-

9. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxohexahydro-2h-pyrazino[2,1-c][1,2,4]triazine-1(6h)-carboxamide

10. Chembl4297491

11. Schembl16822549

12. Nsc820052

13. Nsc-820052

14. Hy-111386

15. Cs-0040308

16. (6s,9as)-2-allyl-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-(2-fluoro-4-hydroxybenzyl)-4,7-dioxooctahydro-1h-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

17. (6s,9as)-n-benzyl-8-((6-(3-(4-ethylpiperazin-1-yl)azetidin-1-yl)pyridin-2-yl)methyl)-6-((2-fluoro-4-hydroxyphenyl)methyl)-4,7-dioxo-2-(prop-2-en-1-yl)-octahydro-1h-pyrazino[2,1-c][1,2,4]triazine-1-carboxamide

2.4 Create Date

2015-07-06

3 Chemical and Physical Properties

Molecular Formula	C₃₉H₄₈FN₉O₄
Molecular Weight	725.9 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	11
Exact Mass	725.38132921 g/mol
Monoisotopic Mass	725.38132921 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	53
Formal Charge	0
Complexity	1280
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1