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Chemistry

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Also known as: Zelicapavir, 2070852-76-3, (3s)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one, Zelicapavir [inn], Zelicapavir (usan/inn), U4oi721dmd

Molecular Formula

C₂₇H₂₂F₃N₇O₃

Molecular Weight

549.5 g/mol

InChI Key

VGGNPZNYTJXPEW-HSZRJFAPSA-N

FDA UNII

U4OI721DMD

ZELICAPAVIR is a small molecule drug with a maximum clinical trial phase of II and has 1 investigational indication.

1 2D Structure

Zelicapavir

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

2.1.2 InChI

InChI=1S/C27H22F3N7O3/c28-27(29,30)17-14-20(37-10-12-39-13-11-37)22(31-15-17)25-35-36-26(40-25)34-23-24(38)32-19-9-5-4-8-18(19)21(33-23)16-6-2-1-3-7-16/h1-9,14-15,23H,10-13H2,(H,32,38)(H,34,36)/t23-/m1/s1

2.1.3 InChI Key

VGGNPZNYTJXPEW-HSZRJFAPSA-N

2.2 Other Identifiers

2.2.1 UNII

U4OI721DMD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zelicapavir

2. 2070852-76-3

3. (3s)-3-[[5-[3-morpholin-4-yl-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]amino]-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one

4. Zelicapavir [inn]

5. Zelicapavir (usan/inn)

6. U4oi721dmd

7. Chembl4475481

8. Schembl20098421

9. Vggnpznytjxpew-hszrjfapsa-n

10. Bdbm561716

11. Us11390631, Example 253

12. Us11390631, Example 442

13. Us11390631, Example 443

14. Da-77569

15. Ms-30056

16. Hy-147346

17. Cs-0566942

18. D12958

19. F84547

2.4 Create Date

2018-06-23

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₂₂F₃N₇O₃
Molecular Weight	549.5 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	5
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	118
Heavy Atom Count	40
Formal Charge	0
Complexity	912
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