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Also known as: Zn-c3, 2376146-48-2, 9j13xu96z1, 1-[(7r)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one, 1-[(7r)-7-ethyl-7-hydroxy-6,7-dihydro-5h-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one, 3h-pyrazolo(3,4-d)pyrimidin-3-one, 1-((7r)-7-ethyl-6,7-dihydro-7-hydroxy-5h-cyclopenta(b)pyridin-2-yl)-1,2-dihydro-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-2-(2-propen-1-yl)-

Molecular Formula

C₂₉H₃₄N₈O₂

Molecular Weight

526.6 g/mol

InChI Key

OXTSYWDBUVRXFF-GDLZYMKVSA-N

FDA UNII

9J13XU96Z1

Wee1 Inhibitor ZN-c3 is an inhibitor of the tyrosine kinase Wee1 (Wee1-like protein kinase; Wee1A kinase; WEE1hu) with potential antineoplastic sensitizing activity. Although the exact mechanism of action by which this agent inhibits Wee1 has yet to be disclosed, upon administration of ZN-c3, this agent targets and inhibits Wee1. Inhibition of Wee1 promotes both premature mitosis and a prolonged mitotic arrest leading to cell death in susceptible tumor cells, such as p53-deficient or mutated human cancers that lack the G1 checkpoint, upon treatment with DNA-damaging chemotherapeutic agents. Unlike normal cells, most p53-deficient or mutated human cancers lack the G1 checkpoint as p53 is the key regulator of the G1 checkpoint and these cells rely on the G2 checkpoint for DNA repair to damaged cells. Annulment of the G2 checkpoint may therefore make p53-deficient tumor cells more vulnerable to antineoplastic agents and enhance their cytotoxic effect. Overexpression of Wee1 occurs in several cancer types and high expression of Wee1 is associated with poor outcomes. Wee1 phosphorylates Cdc2 in the Cdc2/cyclin B (CDK1/cyclin B) complex which blocks progression from G2 into mitosis; it negatively regulates the G2 checkpoint by disallowing entry into mitosis in response to DNA damage.

1 2D Structure

Azenosertib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(7R)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

2.1.2 InChI

InChI=1S/C29H34N8O2/c1-4-14-36-27(38)23-19-30-28(31-21-7-9-22(10-8-21)35-17-15-34(3)16-18-35)33-26(23)37(36)24-11-6-20-12-13-29(39,5-2)25(20)32-24/h4,6-11,19,39H,1,5,12-18H2,2-3H3,(H,30,31,33)/t29-/m1/s1

2.1.3 InChI Key

OXTSYWDBUVRXFF-GDLZYMKVSA-N

2.1.4 Canonical SMILES

CCC1(CCC2=C1N=C(C=C2)N3C4=NC(=NC=C4C(=O)N3CC=C)NC5=CC=C(C=C5)N6CCN(CC6)C)O

2.1.5 Isomeric SMILES

CC[C@]1(CCC2=C1N=C(C=C2)N3C4=NC(=NC=C4C(=O)N3CC=C)NC5=CC=C(C=C5)N6CCN(CC6)C)O

2.2 Other Identifiers

2.2.1 UNII

9J13XU96Z1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Zn-c3

2. 2376146-48-2

3. 9j13xu96z1

4. 1-[(7r)-7-ethyl-7-hydroxy-5,6-dihydrocyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-3-one

5. 1-[(7r)-7-ethyl-7-hydroxy-6,7-dihydro-5h-cyclopenta[b]pyridin-2-yl]-6-[4-(4-methylpiperazin-1-yl)anilino]-2-(prop-2-en-1-yl)-1,2-dihydro-3h-pyrazolo[3,4-d]pyrimidin-3-one

6. 3h-pyrazolo(3,4-d)pyrimidin-3-one, 1-((7r)-7-ethyl-6,7-dihydro-7-hydroxy-5h-cyclopenta(b)pyridin-2-yl)-1,2-dihydro-6-((4-(4-methyl-1-piperazinyl)phenyl)amino)-2-(2-propen-1-yl)-

7. Azenosertib

8. Znc3

9. Unii-9j13xu96z1

10. Schembl21333380

11. Gtpl11731

12. Ex-a6113

13. Nsc837398

14. Nsc-837398

15. Compound 16 [pmid: 34423975]

16. Hy-132295

17. 05j

2.4 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₉H₃₄N₈O₂
Molecular Weight	526.6 g/mol
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	9
Rotatable Bond Count	7
Exact Mass	526.28047236 g/mol
Monoisotopic Mass	526.28047236 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	875
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