General Information of the Compound
Compound ID
CP0639562
Compound Name
(1R,3S)-3-(3-(3-(methoxymethyl)-1-methyl-1H-pyrazole-5-carboxamido)-1H-pyrazol-5-yl)cyclopentyl isopropyl(methyl)carbamate
    Show/Hide
Structure
Formula
C20H30N6O4
Molecular Weight
418.498
Canonical SMILES
COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)[nH]n2)n(C)n1
    Show/Hide
InChI
InChI=1S/C20H30N6O4/c1-12(2)25(3)20(28)30-15-7-6-13(8-15)16-10-18(23-22-16)21-19(27)17-9-14(11-29-5)24-26(17)4/h9-10,12-13,15H,6-8,11H2,1-5H3,(H2,21,22,23,27)/t13-,15+/m0/s1
    Show/Hide
InChIKey
MXCVVCABILAXTR-DZGCQCFKSA-N
Physicochemical Property
logP
2.6548
Rotatable Bonds
7
Heavy Atom Count
30
Polar Areas
114.37
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
30

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 168284913
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00874, Cyclin-dependent kinase 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL001040 293-NB2 Homo sapiens (Human)  1
1
IC50 = 100 nM
   TI
   LI
   LO
   TS