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Also known as: Mgb-bp3, J2.725.402k, 1000277-08-6, 532pwu9738, (e)-1-methyl-4-(1-methyl-4-(4-(2-(quinolin-3-yl)vinyl)benzamido)-1h-pyrrole-2-carboxamido)-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide, 1-methyl-n-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(e)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

Molecular Formula

C₃₆H₃₇N₇O₄

Molecular Weight

631.7 g/mol

InChI Key

OEKXCVYZBVOWBR-BQYQJAHWSA-N

FDA UNII

532PWU9738

Mgb Bp 3 is under investigation in clinical trial NCT02518607 (Safety, Blood Levels and Effects of MGB-BP-3).

1 2D Structure

Mgb-BP-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-methyl-N-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

2.1.2 InChI

InChI=1S/C36H37N7O4/c1-41-24-30(20-32(41)35(45)37-13-14-43-15-17-47-18-16-43)40-36(46)33-21-29(23-42(33)2)39-34(44)27-11-9-25(10-12-27)7-8-26-19-28-5-3-4-6-31(28)38-22-26/h3-12,19-24H,13-18H2,1-2H3,(H,37,45)(H,39,44)(H,40,46)/b8-7+

2.1.3 InChI Key

OEKXCVYZBVOWBR-BQYQJAHWSA-N

2.1.4 Canonical SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)C=CC5=CC6=CC=CC=C6N=C5

2.1.5 Isomeric SMILES

CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NCCN3CCOCC3)C)NC(=O)C4=CC=C(C=C4)/C=C/C5=CC6=CC=CC=C6N=C5

2.2 Other Identifiers

2.2.1 UNII

532PWU9738

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1h-pyrrole-2-carboxamide, 1-methyl-n-(1-methyl-5-(((2-(4-morpholinyl)ethyl)amino)carbonyl)-1h-pyrrol-3-yl)-4-((4-((1e)-2-(3-quinolinyl)ethenyl)benzoyl)amino)-

2. Mgb-bp3

2.3.2 Depositor-Supplied Synonyms

1. Mgb-bp3

2. J2.725.402k

3. 1000277-08-6

4. 532pwu9738

5. (e)-1-methyl-4-(1-methyl-4-(4-(2-(quinolin-3-yl)vinyl)benzamido)-1h-pyrrole-2-carboxamido)-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

6. 1-methyl-n-[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]-4-[[4-[(e)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide

7. 1h-pyrrole-2-carboxamide, 1-methyl-n-(1-methyl-5-(((2-(4-morpholinyl)ethyl)amino)carbonyl)-1h-pyrrol-3-yl)-4-((4-((1e)-2-(3-quinolinyl)ethenyl)benzoyl)amino)-

8. 4-((4-(4-((e)-2-(3-quinolyl)vinyl)benzoylamino)-1-methyl-1h-pyrrole-2-yl)carbonylamino)-1-methyl-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

9. 4-[[4-[4-[(e)-2-(3-quinolyl)vinyl]benzoylamino]-1-methyl-1h-pyrrole-2-yl]carbonylamino]-1-methyl-n-(2-morpholinoethyl)-1h-pyrrole-2-carboxamide

10. Chembl236345

11. Schembl2398755

12. Unii-532pwu9738

13. Gtpl10996

14. Hy-u00035

15. Zinc28864451

16. Cs-6785

17. Db12892

18. Compound 50 [pmid: 17960927]

19. Q27261055

2.4 Create Date

2008-02-19

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₃₇N₇O₄
Molecular Weight	631.7 g/mol
XLogP3	3.2
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	10
Exact Mass	631.29070269 g/mol
Monoisotopic Mass	631.29070269 g/mol
Topological Polar Surface Area	123 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1