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Chemistry

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Also known as: Asn002, Asn-002, 1425381-60-7, Gusacitinib [inn], Gusacitinib [usan], En3351

Molecular Formula

C₂₄H₂₈N₈O₂

Molecular Weight

460.5 g/mol

InChI Key

NLFLXLJXEIUQDL-UHFFFAOYSA-N

FDA UNII

4801QYW816

Gusacitinib is under investigation in clinical trial NCT02550678 (A Study of the Efficacy and Safety of ASN-002 in Adult Patients With Low-risk Nodular Basal Cell Carcinoma).

1 2D Structure

Gusacitinib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

2.1.2 InChI

InChI=1S/C24H28N8O2/c25-10-5-16-6-11-32(12-7-16)24-28-20-15-26-30-23(34)21(20)22(29-24)27-17-1-3-18(4-2-17)31-13-8-19(33)9-14-31/h1-4,15-16,19,33H,5-9,11-14H2,(H,30,34)(H,27,28,29)

2.1.3 InChI Key

NLFLXLJXEIUQDL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1CN(CCC1CC#N)C2=NC3=C(C(=O)NN=C3)C(=N2)NC4=CC=C(C=C4)N5CCC(CC5)O

2.2 Other Identifiers

2.2.1 UNII

4801QYW816

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(4-(4-(4-hydroxy-piperidin-1-yl)-phenylamino)-5-oxo-5,6-dihydro-pyrimido(4,5-d)pyridazin-2-yl)-piperidin-4-yl-acetonitrile

2. 4-piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-

3. Asn-002

4. Asn002

2.3.2 Depositor-Supplied Synonyms

1. Asn002

2. Asn-002

3. 1425381-60-7

4. Gusacitinib [inn]

5. Gusacitinib [usan]

6. En3351

7. 4801qyw816

8. En-3351

9. 2-[1-[4-[4-(4-hydroxypiperidin-1-yl)anilino]-5-oxo-6h-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

10. 1-(4-(4-(4-hydroxy-piperidin-1-yl)-phenylamino)-5-oxo-5,6-dihydro-pyrimido(4,5-d)pyridazin-2-yl)-piperidin-4-yl-acetonitrile

11. 4-piperidineacetonitrile, 1-(5,6-dihydro-4-((4-(4-hydroxy-1-piperidinyl)phenyl)amino)-5-oxopyrimido(4,5-d)pyridazin-2-yl)-

12. Gusacitinib (usan/inn)

13. Gusacitinib [who-dd]

14. Chembl4594275

15. Schembl14717111

16. Unii-4801qyw816

17. Gtpl10000

18. Asn-002asn-002

19. Bcp31675

20. Ex-a2668

21. Nsc818003

22. Who 10976

23. Nsc-818003

24. Example 189 [wo2013028818a1]

25. Hy-103018

26. Asn-002; Asn 002; Asn002

27. Cs-0023113

28. D11676

29. F78024

30. 2-(1-(4-((4-(4-hydroxypiperidin-1-yl)phenyl)amino)-5-oxo-5,6-dihydropyrimido[4,5-d]pyridazin-2-yl)piperidin-4-yl)acetonitrile

2.4 Create Date

2013-03-21

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₈N₈O₂
Molecular Weight	460.5 g/mol
XLogP3	2.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	5
Exact Mass	460.23352217 g/mol
Monoisotopic Mass	460.23352217 g/mol
Topological Polar Surface Area	130 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	775
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