CRS3123

Synopsis, Chemistry

APIs // Active Pharmaceutical Ingredients

2 API Suppliers, 2 USDMF

DEVELOPMENTS

2 Drug(s) in Development

2 Drug(s) in Development

Product Search

API SUPPLIERS

API Suppliers

US DMFs Filed

CEP/COS Certifications

JDMFs Filed

Other Certificates

Other Suppliers

API REF. PRICE (USD / KG)

API Market Place

INTERMEDIATES

DOSSIERS // FDF

USA (Orange Book)

Europe

Canada

Australia

South Africa

Uploaded Dossiers

GLOBAL SALES (USD Million)

U.S. Medicaid

Annual Reports

FDF Market Place

EXCIPIENTS

PATENTS & EXCLUSIVITIES

USFDA Orange Book Patents

USFDA Exclusivities

DIGITAL CONTENT

Blog #PharmaFlow

News

REF STANDARD

EDQM

USP

Other Listed Suppliers

SERVICES

Also known as: Crs-3123, Crs3123, Rep3123, Rep-3123, 2p987fw4e8, 1013915-71-3

Molecular Formula

C₁₉H₁₉Br₂N₃O₂S

Molecular Weight

513.2 g/mol

InChI Key

NNTYBKTXMKBRFA-CQSZACIVSA-N

FDA UNII

2P987FW4E8

CRS3123 has been used in trials studying the treatment of Clostridial Infection and Clostridium Difficile Colitis.

1 2D Structure

CRS3123

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-[3-[[(4R)-6,8-dibromo-3,4-dihydro-2H-chromen-4-yl]amino]propylamino]-4H-thieno[3,2-b]pyridin-7-one

2.1.2 InChI

InChI=1S/C19H19Br2N3O2S/c20-11-8-12-14(2-6-26-18(12)13(21)9-11)22-4-1-5-23-17-10-16(25)19-15(24-17)3-7-27-19/h3,7-10,14,22H,1-2,4-6H2,(H2,23,24,25)/t14-/m1/s1

2.1.3 InChI Key

NNTYBKTXMKBRFA-CQSZACIVSA-N

2.1.4 Canonical SMILES

C1COC2=C(C1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br

2.1.5 Isomeric SMILES

C1COC2=C([C@@H]1NCCCNC3=CC(=O)C4=C(N3)C=CS4)C=C(C=C2Br)Br

2.2 Other Identifiers

2.2.1 UNII

2P987FW4E8

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)thieno(3,2-b)pyridin-7(4h)-one

2. Crs3123

3. Rep 3123

4. Rep-3123

5. Rep3123

6. Thieno(3,2-b)pyridin-7(4h)-one, 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)-

2.3.2 Depositor-Supplied Synonyms

1. Crs-3123

2. Crs3123

3. Rep3123

4. Rep-3123

5. 2p987fw4e8

6. 1013915-71-3

7. Cid 16744283

8. 5-[(3-{[(4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(6h)-one

9. 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)thieno(3,2-b)pyridin-7(4h)-one

10. 5-[(3-{[(4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl]amino}propyl)amino]thieno[3,2-b]pyridin-7(4h)-one

11. Schembl571285

12. Unii-2p987fw4e8

13. Chembl4297370

14. Gtpl10991

15. Zinc43173277

16. Db12262

17. Ncgc00386617-01

18. Hy-18324

19. Cs-0007431

20. Q27255381

21. Thieno(3,2-b)pyridin-7(4h)-one, 5-((3-(((4r)-6,8-dibromo-3,4-dihydro-2h-1-benzopyran-4-yl)amino)propyl)amino)-

22. U81

2.4 Create Date

2007-10-09

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₉Br₂N₃O₂S
Molecular Weight	513.2 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	6
Exact Mass	512.95442 g/mol
Monoisotopic Mass	510.95647 g/mol
Topological Polar Surface Area	90.6 Å²
Heavy Atom Count	27
Formal Charge	0
Complexity	579
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1