General Information of the Compound
Compound ID
CP0840299
Compound Name
2-Methyl-propane-1-sulfonic acid [2-fluoro-3-(7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)-phenyl]-amide
    Show/Hide
Structure
Formula
C17H17FN4O3S
Molecular Weight
376.413
Canonical SMILES
CC(C)CS(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncncc23)c1F
    Show/Hide
InChI
InChI=1S/C17H17FN4O3S/c1-10(2)8-26(24,25)22-14-5-3-4-11(15(14)18)16(23)12-7-20-17-13(12)6-19-9-21-17/h3-7,9-10,22H,8H2,1-2H3,(H,19,20,21)
    Show/Hide
InChIKey
FAAMBXNVUIGUQX-UHFFFAOYSA-N
Physicochemical Property
logP
2.7257
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
104.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 57963313
ChEMBL ID
CHEMBL3731293
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: PT01381, Serine/threonine-protein kinase B-raf
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000013 Sf9 Spodoptera frugiperda (Fall armyworm)  1
1
IC50 <= 10000 nM
   TI
   LI
   LO
   TS