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Also known as: Bexotegras, Bexotegras [inn], Pln-74809, Qcv154pft4, (2s)-4-(2-methoxyethyl-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic acid, (s)-4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic acid

Molecular Formula

C₂₇H₃₆N₆O₃

Molecular Weight

492.6 g/mol

InChI Key

CWOFQJBATWQSHL-DEOSSOPVSA-N

FDA UNII

QCV154PFT4

1 2D Structure

Bexotegrast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic acid

2.1.2 InChI

InChI=1S/C27H36N6O3/c1-36-18-17-33(15-5-4-8-21-12-11-20-7-6-14-28-25(20)31-21)16-13-24(27(34)35)32-26-22-9-2-3-10-23(22)29-19-30-26/h2-3,9-12,19,24H,4-8,13-18H2,1H3,(H,28,31)(H,34,35)(H,29,30,32)/t24-/m0/s1

2.1.3 InChI Key

CWOFQJBATWQSHL-DEOSSOPVSA-N

2.1.4 Canonical SMILES

COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CCC(C(=O)O)NC3=NC=NC4=CC=CC=C43

2.1.5 Isomeric SMILES

COCCN(CCCCC1=NC2=C(CCCN2)C=C1)CC[C@@H](C(=O)O)NC3=NC=NC4=CC=CC=C43

2.2 Other Identifiers

2.2.1 UNII

QCV154PFT4

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Bexotegras

2. Bexotegras [inn]

3. Pln-74809

4. Qcv154pft4

5. (2s)-4-(2-methoxyethyl-(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic Acid

6. (s)-4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(quinazolin-4-ylamino)butanoic Acid

7. 2376257-44-0

8. Butanoic Acid, 4-((2-methoxyethyl)(4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl)amino)-2-(4-quinazolinylamino)-, (2s)-

9. (2s)-4-[2-methoxyethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(quinazolin-4-ylamino)butanoic Acid

10. Unii-qcv154pft4

11. Schembl21329445

12. Gtpl12108

13. Us10793564, Compound 5

14. Bdbm465216

15. Pln-74809 [who-dd]

16. Pln74809

17. Us10793564, Compound 55

18. Hy-137561

19. Cs-0140405

2.4 Create Date

2018-12-16

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₆N₆O₃
Molecular Weight	492.6 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	14
Exact Mass	492.28488903 g/mol
Monoisotopic Mass	492.28488903 g/mol
Topological Polar Surface Area	113 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	655
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