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    Samuraciclib

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
    Xls

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    2D Structure
    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

    2D Structure

    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 Weight 394.5 g/mol
    Molecular Formula C22H30N6O
    XLogP32.9
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count7
    Exact Mass394.24810960 g/mol
    Monoisotopic Mass394.24810960 g/mol
    Topological Polar Surface Area86.5 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity500
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1