Anle138b

Synopsis, Chemistry

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Also known as: 882697-00-9, Anle-138b, Emrusolmin, Emrusolmin [inn], 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole, E7wra77jet

Molecular Formula

C₁₆H₁₁BrN₂O₂

Molecular Weight

343.17 g/mol

InChI Key

RCQIIBJSUWYYFU-UHFFFAOYSA-N

FDA UNII

E7WRA77JET

anle138b restores hippocampal synaptic and transcriptional plasticity as well as spatial memory in a mouse model for Alzheimer's disease, when given orally before or after the onset of pathology.

1 2D Structure

Anle138b

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1H-pyrazole

2.1.2 InChI

InChI=1S/C16H11BrN2O2/c17-12-3-1-2-10(6-12)13-8-14(19-18-13)11-4-5-15-16(7-11)21-9-20-15/h1-8H,9H2,(H,18,19)

2.1.3 InChI Key

RCQIIBJSUWYYFU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1OC2=C(O1)C=C(C=C2)C3=CC(=NN3)C4=CC(=CC=C4)Br

2.2 Other Identifiers

2.2.1 UNII

E7WRA77JET

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole

2.3.2 Depositor-Supplied Synonyms

1. 882697-00-9

2. Anle-138b

3. Emrusolmin

4. Emrusolmin [inn]

5. 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole

6. E7wra77jet

7. 5-(1,3-benzodioxol-5-yl)-3-(3-bromophenyl)-1h-pyrazole

8. Chembl4748063

9. 1h-pyrazole, 3-(1,3-benzodioxol-5-yl)-5-(3-bromophenyl)-

10. 3-(benzo[d][1,3]dioxol-5-yl)-5-(3-bromophenyl)-1h-pyrazole

11. Unii-e7wra77jet

12. Anle 138b; Anle-138b

13. Schembl1660250

14. Schembl21440048

15. Bcp32558

16. Anle138b, >=98% (hplc)

17. Bdbm50553260

18. Nsc805132

19. S6782

20. Zinc68200503

21. Akos037649277

22. Cs-6522

23. Db13927

24. Nsc-805132

25. Bs-17773

26. Hy-101855

27. D80685

28. A858288

29. 3-(1,3-benzodioxole-5-yl)-5-(3-bromophenyl)-1h-pyrazole

2.4 Create Date

2010-02-15

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₁BrN₂O₂
Molecular Weight	343.17 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	342.00039 g/mol
Monoisotopic Mass	342.00039 g/mol
Topological Polar Surface Area	47.1 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	370
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