Carotegrast Methyl

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Also known as: 401905-67-7, Oyk17dyo9m, Carotegrast methyl (jan), Ajm300, Carotegrast methyl [jan], (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic acid

Molecular Formula

C₂₈H₂₆Cl₂N₄O₅

Molecular Weight

569.4 g/mol

InChI Key

MMHHPKCJJIFLBQ-QFIPXVFZSA-N

FDA UNII

OYK17DYO9M

Carotegrast methyl is under investigation in clinical trial NCT03531892 (A Study to Evaluate the Safety and Efficacy of AJM300 in Participants With Active Ulcerative Colitis).

1 2D Structure

Carotegrast Methyl

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

2.1.2 InChI

InChI=1S/C28H26Cl2N4O5/c1-32(2)18-12-13-23-19(15-18)26(36)34(28(38)33(23)3)17-10-8-16(9-11-17)14-22(27(37)39-4)31-25(35)24-20(29)6-5-7-21(24)30/h5-13,15,22H,14H2,1-4H3,(H,31,35)/t22-/m0/s1

2.1.3 InChI Key

MMHHPKCJJIFLBQ-QFIPXVFZSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)CC(C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl

2.1.5 Isomeric SMILES

CN1C2=C(C=C(C=C2)N(C)C)C(=O)N(C1=O)C3=CC=C(C=C3)C[C@@H](C(=O)OC)NC(=O)C4=C(C=CC=C4Cl)Cl

2.2 Other Identifiers

2.2.1 UNII

OYK17DYO9M

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ajm300

2. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4-dioxo-3(2h)-quinazolinyl)-, Methyl Ester

3. Methyl N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1-methyl-2,4-dioxo-1,4-dihydro-3(2h)-quinazolinyl)-l-phenylalaninate

2.3.2 Depositor-Supplied Synonyms

1. 401905-67-7

2. Oyk17dyo9m

3. Carotegrast Methyl (jan)

4. Ajm300

5. Carotegrast Methyl [jan]

6. (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-(1-methyl-2,4-dioxoquinazolin-3-yl)phenyl]propanoic Acid

7. Methyl (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-(dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-yl]phenyl]propanoate

8. Unii-oyk17dyo9m

9. Yl]phenyl]propanoate

10. Schembl10329624

11. Gtpl10510

12. Dtxsid60193189

13. Hy-124290

14. Cs-0086113

15. D09799

16. (dimethylamino)-1-methyl-2,4-dioxoquinazolin-3-

17. Q27285918

18. Methyl (2s)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-

19. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4- Dioxo-3(2h)-quinazolinyl)-, Methyl Ester

20. L-phenylalanine, N-(2,6-dichlorobenzoyl)-4-(6-(dimethylamino)-1,4-dihydro-1-methyl-2,4-dioxo-3(2h)-quinazolinyl)-, Methyl Ester

21. N-(2,6-dichlorobenzoyl)-4-[6-(dimethylamino)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazoline-3-yl]-l-phenylalanine Methyl Ester

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₈H₂₆Cl₂N₄O₅
Molecular Weight	569.4 g/mol
XLogP3	4.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	8
Exact Mass	568.1280253 g/mol
Monoisotopic Mass	568.1280253 g/mol
Topological Polar Surface Area	99.3 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	918
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