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2D Structure
Also known as: 2304372-79-8, (1r,3r)-3-[(7s)-2-[(r)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7h-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid, Pocenbrodib [inn], Pocenbrodib (usan/inn), Ei2n46w53z, Chembl5314476
Molecular Formula
C28H32FN3O6
Molecular Weight
525.6  g/mol
InChI Key
NOUKMOKAEKAWKS-FSEQIFNCSA-N
FDA UNII
EI2N46W53Z

POCENBRODIB is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.
1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,3R)-3-[(7S)-2-[(R)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7H-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic acid
2.1.2 InChI
InChI=1S/C28H32FN3O6/c1-15-7-9-19-21(31(15)28(36)38-3)10-11-22-24(19)30-26(25(33)20-14-17(29)8-12-23(20)37-2)32(22)18-6-4-5-16(13-18)27(34)35/h8,10-12,14-16,18,25,33H,4-7,9,13H2,1-3H3,(H,34,35)/t15-,16+,18+,25+/m0/s1
2.1.3 InChI Key
NOUKMOKAEKAWKS-FSEQIFNCSA-N
2.2 Other Identifiers
2.2.1 UNII
EI2N46W53Z
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 2304372-79-8

2. (1r,3r)-3-[(7s)-2-[(r)-(5-fluoro-2-methoxyphenyl)-hydroxymethyl]-6-methoxycarbonyl-7-methyl-8,9-dihydro-7h-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic Acid

3. Pocenbrodib [inn]

4. Pocenbrodib (usan/inn)

5. Ei2n46w53z

6. Chembl5314476

7. Schembl20818742

8. Bdbm645365

9. Glxc-27898

10. Us20240016795, Compound 1

11. Da-76966

12. Hy-141546

13. Cs-0180919

14. D12924

15. (1r,3r)-3-((s)-2-((r)-(5-fluoro-2-methoxyphenyl)(hydroxy)methyl)-6-(methoxycarbonyl)-7-methyl-6,7,8,9-tetrahydro-3h-imidazo[4,5-f]quinolin-3-yl)cyclohexanecarboxylic Acid

16. (1r,3r)-3-{(7s)-2-[(r)-(5-fluoro-2- Methoxyphenyl)(hydroxy)methyl]-6-(methoxycarbonyl)- 7-methyl-6,7,8,9-tetrahydro-3h-imidazo[4,5-f]quinolin- 3-yl}cyclohexane-1-carboxylic Acid

17. 6-methyl (7s)-3-[(1r,3r)-3-carboxycyclohexyl]-2-[(r)-(5-fluoro-2-methoxyphenyl)hydroxymethyl]-3,7,8,9-tetrahydro-7-methyl-6h-imidazo[4,5-f]quinoline-6-carboxylate

18. 6h-imidazo[4,5-f]quinoline-6-carboxylic Acid, 3-[(1r,3r)-3-carboxycyclohexyl]-2-[(r)-(5-fluoro-2-methoxyphenyl)hydroxymethyl]-3,7,8,9-tetrahydro-7-methyl-, 6-methyl Ester, (7s)-

19. Synthesis Of (1r,3r)-3-[(7s)-2-[(r)-(5-fluoro-2-methoxyphenyl)(hydroxy)methyl]-6-(methoxycarbonyl)-7-methyl-3h,6h,7h,8h,9h-imidazo[4,5-f]quinolin-3-yl]cyclohexane-1-carboxylic Acid

2.4 Create Date
2019-07-20
3 Chemical and Physical Properties
Molecular Weight 525.6 g/mol
Molecular Formula C28H32FN3O6
XLogP33.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count6
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area114
Heavy Atom Count38
Formal Charge0
Complexity864
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1