-
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide
-
ChemBase ID:
155048
-
Molecular Formular:
C22H25N7O2
-
Molecular Mass:
419.4796
-
Monoisotopic Mass:
419.20697308
-
SMILES and InChIs
SMILES:
Cn1cc(cn1)c1c2c3c(cc(cc3[nH]1)NC(=O)[C@@H](C1CCCCC1)N)c(=O)[nH]nc2
Canonical SMILES:
Cn1ncc(c1)c1[nH]c2c3c1cn[nH]c(=O)c3cc(c2)NC(=O)[C@@H](C1CCCCC1)N
InChI:
InChI=1S/C22H25N7O2/c1-29-11-13(9-25-29)20-16-10-24-28-21(30)15-7-14(8-17(27-20)18(15)16)26-22(31)19(23)12-5-3-2-4-6-12/h7-12,19,27H,2-6,23H2,1H3,(H,26,31)(H,28,30)/t19-/m1/s1
InChIKey:
NDEXUOWTGYUVGA-LJQANCHMSA-N
-
Cite this record
CBID:155048 http://www.chembase.cn/molecule-155048.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide
|
|
|
IUPAC Traditional name
|
(2R)-2-amino-2-cyclohexyl-N-[2-(1-methylpyrazol-4-yl)-9-oxo-3,10,11-triazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaen-6-yl]acetamide
|
|
|
Synonyms
|
(2R)-2-Amino-2-cyclohexyl-N-[2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-5,6-dihydro-1H-[1,2]diazepino[4,5,6-cd]indol-8-yl]-acetamide
|
PF-00477736
|
PF-477736
|
(10R)-9,10,11,12-Tetrahydro-10-methyl-3-(6-methyl-3-pyridinyl)-8H-[1,4]diazepino[5',6':4,5]thieno[3,2-f]quinolin-8-one
|
PF-3644022
|
(αR)-α-Amino-N-[5,6-dihydro-2-(1-methyl-1H-pyrazol-4-yl)-6-oxo-1H-pyrrolo[4,3,2-ef][2,3]benzodiazepin-8-yl]cyclohexaneacetamide
|
PF 477736
|
|
|
CAS Number
|
|
MDL Number
|
|
PubChem SID
|
|
PubChem CID
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
|
11.40662
|
H Acceptors
|
5
|
H Donor
|
4
|
LogD (pH = 5.5)
|
-0.90019315
|
LogD (pH = 7.4)
|
0.7424277
|
Log P
|
1.7235576
|
Molar Refractivity
|
130.8941 cm3
|
Polarizability
|
46.442245 Å3
|
Polar Surface Area
|
130.19 Å2
|
Rotatable Bonds
|
4
|
Lipinski's Rule of Five
|
true
|
DETAILS
DETAILS
Sigma Aldrich
TRC
Sigma Aldrich -
PZ0186
|
Legal Information Sold for research purposes under agreement from Pfizer Inc. Biochem/physiol Actions PF-00477736 is a potent, selective ATP-competitive small-molecule inhibitor that inhibits Chk1 with a Ki of 0.49 nM. The compound abrogates cell cycle arrest induced by DNA damage and enhances cytotoxicity of clinically important chemotherapeutic agents, including gemcitabine and carboplatin. |
Toronto Research Chemicals -
P293825
|
PF-3644022 is a potent freely reversible ATP-competitive compound that inhibits MK2 activity (Ki = 3 nM) with good selectivity when profiled against 200 human kinases. PF-3644022 is a benzothiophene inhibitor of mitogen-activated protein kinase-activated |
Toronto Research Chemicals -
P293850
|
P293850 is a selective checkpoint kinase 1 (Chk1) inhibitor (Ki values are 0.49 and 47 nM for Chk1 and Chk2 respectively). Abrogates cell cycle arrest at S and G2-M checkpoints; sensitizes cells to DNA damage. |
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Hegen, M., et al.: J. Immunol., 177, 1913 (2006)
- • Anderson, D., et al.: J. Med. Chem., 50, 2647 (2006)
- • Goldberg, D., et al.: Bioorg. Med. Chem. Lett., 18, 938 (2006)
- • Burnette, B., et al.: Pharmacology, 84, 42 (2006)
- • Mourey, et al.: J. Pharmacol. Exp. T
- • Ashwell, et al.: Clin. Cancer Res., 14, 4032 (2008)
- • Blasina, et al.: Mol. Cancer Ther., 7 2394 (2008)
- • Zhang, et al.: Clin. Cancer Res., 15 4630 (2008)
- Searching...Please wait...
PATENTS
PATENTS
PubChem Patent
Google Patent