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Chemistry

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Also known as: Icec0942, Ct7001, Icec-0942, 1805833-75-3, Icec0942 free base, Ct-7001

Molecular Formula

C₂₂H₃₀N₆O

Molecular Weight

394.5 g/mol

InChI Key

YCVGLKWJKIKVBI-MJGOQNOKSA-N

FDA UNII

46D4HS9ODA

Samuraciclib is an orally available, selective inhibitor of cyclin-dependent kinase 7 (CDK7) with potential antineoplastic activity. Upon oral administration, samuraciclib selectively and competitively binds to the CDK7 ATP binding site, thereby inhibiting CDK7-mediated signaling. CDK7, a serine/threonine kinase, plays a role in controlling cell cycle progression, transcriptional regulation, and promotes the expression of key oncogenes such as c-Myc through the phosphorylation of RNA polymerase II. Inhibition of CDK7 may inhibit tumor cell proliferation in certain cancers that are dependent on CDK7-mediated transcriptional regulation and signaling.

1 2D Structure

Samuraciclib

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3R,4R)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

2.1.2 InChI

InChI=1S/C22H30N6O/c1-15(2)18-13-26-28-21(25-11-16-6-4-3-5-7-16)10-20(27-22(18)28)24-12-17-8-9-23-14-19(17)29/h3-7,10,13,15,17,19,23,25,29H,8-9,11-12,14H2,1-2H3,(H,24,27)/t17-,19+/m1/s1

2.1.3 InChI Key

YCVGLKWJKIKVBI-MJGOQNOKSA-N

2.1.4 Canonical SMILES

CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NCC4CCNCC4O

2.1.5 Isomeric SMILES

CC(C)C1=C2N=C(C=C(N2N=C1)NCC3=CC=CC=C3)NC[C@H]4CCNC[C@@H]4O

2.2 Other Identifiers

2.2.1 UNII

46D4HS9ODA

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Icec0942

2. Ct7001

3. Icec-0942

4. 1805833-75-3

5. Icec0942 Free Base

6. Ct-7001

7. 46d4hs9oda

8. 1805833-75-3 (free Base)

9. Samuraciclib Hcl

10. (3~{r},4~{r})-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

11. (3r,4r)-4-[[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

12. 3-piperidinol, 4-(((3-(1-methylethyl)-7-((phenylmethyl)amino)pyrazolo(1,5-a)pyrimidin-5-yl)amino)methyl)-, (3r,4r)-

13. (3r,4r)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidin-3-ol

14. 3-piperidinol, 4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-, (3r,4r)-

15. Samuraciclib Di-hcl

16. Ct7001 Di-hcl

17. Samuraciclib [inn]

18. Unii-46d4hs9oda

19. Ct-7001 Di-hcl

20. Ct7001 Hcl

21. Samuraciclib [who-dd]

22. Ct-7001 Hcl

23. Gtpl9903

24. Ppda-001

25. Chembl4297488

26. Schembl17032274

27. Ex-a3445

28. Bdbm50526797

29. Mfcd32638713

30. Nsc832261

31. Nsc835588

32. Nsc-832261

33. Nsc-835588

34. Hy-103712

35. (3r,4r)-4-(((7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-yl)amino)methyl)piperidin-3-ol

36. (3r,4r)-4-((7-(benzylamino)-3-isopropylpyrazolo[1,5-a]pyrimidin-5-ylamino)methyl)piperidin-3-ol Dihydrochloride

37. (3r,4r)-4-({[7-(benzylamino)-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]amino}methyl)piperidin-3-ol

38. 3-piperidinol,4-[[[3-(1-methylethyl)-7-[(phenylmethyl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]-,(3r,4r)-

2.4 Create Date

2015-09-08

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₃₀N₆O
Molecular Weight	394.5 g/mol
XLogP3	2.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	394.24810960 g/mol
Monoisotopic Mass	394.24810960 g/mol
Topological Polar Surface Area	86.5 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	500
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1