General Information of the Compound
Compound ID
CP0469339
Compound Name
N-[4-chloro-2-fluoro-3-[(3-methyl-4-oxoquinazolin-6-yl)amino]phenyl]propane-1-sulfonamide
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Structure
Formula
C18H18ClFN4O3S
Molecular Weight
424.885
Canonical SMILES
CCCS(=O)(=O)Nc1ccc(Cl)c(Nc2ccc3ncn(C)c(=O)c3c2)c1F
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InChI
InChI=1S/C18H18ClFN4O3S/c1-3-8-28(26,27)23-15-7-5-13(19)17(16(15)20)22-11-4-6-14-12(9-11)18(25)24(2)10-21-14/h4-7,9-10,22-23H,3,8H2,1-2H3
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InChIKey
BNSGXSJZSVYGHO-UHFFFAOYSA-N
Physicochemical Property
logP
3.6213
Rotatable Bonds
6
Heavy Atom Count
28
Polar Areas
93.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
28

"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).

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PubChem ID
CID: 60165270
SID: 144112889
ChEMBL ID
CHEMBL3236462
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
CL000212 Malme-3M Homo sapiens (Human)  1
1
IC50 = 116 nM
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