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CHEMISTRY
Discover Molecule Insights

ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Lotamilast, 947620-48-6, E6005, E-6005, Rvt-501, Lotamilast [usan]

Molecular Formula

C₂₆H₂₄N₄O₅

Molecular Weight

472.5 g/mol

InChI Key

BBTFKAOFCSOZMB-UHFFFAOYSA-N

FDA UNII

TO043KKB9C

E6005 has been used in trials studying the treatment of Atopic Dermatitis.

1 2D Structure

Lotamilast

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate

2.1.2 InChI

InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)

2.1.3 InChI Key

BBTFKAOFCSOZMB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC1=NC2=CC(=C(C=C2C(=N1)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)OC)OC)OC

2.2 Other Identifiers

2.2.1 UNII

TO043KKB9C

2.3 Synonyms

2.3.1 MeSH Synonyms

1. E6005

2. Methyl 4-(((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl)amino)carbonyl)benzoate

3. Rvt-501

2.3.2 Depositor-Supplied Synonyms

1. Lotamilast

2. 947620-48-6

3. E6005

4. E-6005

5. Rvt-501

6. Lotamilast [usan]

7. To043kkb9c

8. Methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate

9. (methyl 4-(((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl(amino)carbonyl)benzoate

10. Methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate

11. Benzoic Acid, 4-(((3-(6,7-dimethoxy-2-(methylamino)-4-quinazolinyl)phenyl)amino)carbonyl)-, Methyl Ester

12. Unii-to043kkb9c

13. Lotamilast [inn]

14. Lotamilast (usan/inn)

15. Lotamilast [who-dd]

16. Schembl369445

17. Chembl3989967

18. Rvt 501

19. Bcp25249

20. Ex-a1382

21. Xmb62048

22. Bdbm50559709

23. Mfcd28502071

24. Zinc113676839

25. Cs-7517

26. Db12776

27. Sb16962

28. Ac-35466

29. As-52366

30. Hy-12740

31. D11305

32. P14967

33. A901684

34. Q27290049

2.4 Create Date

2008-08-11

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₄N₄O₅
Molecular Weight	472.5 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	472.17466988 g/mol
Monoisotopic Mass	472.17466988 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	716
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1