General Information of the Compound
Compound ID
CP0066396
Compound Name
N-hydroxy-4-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
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Structure
Formula
C21H24N4O4
Molecular Weight
396.447
Canonical SMILES
COc1ccc(cc1OCCCC(=O)NO)N(C)c1nc(C)nc2ccccc12
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InChI
InChI=1S/C21H24N4O4/c1-14-22-17-8-5-4-7-16(17)21(23-14)25(2)15-10-11-18(28-3)19(13-15)29-12-6-9-20(26)24-27/h4-5,7-8,10-11,13,27H,6,9,12H2,1-3H3,(H,24,26)
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InChIKey
FWXZZFONXWYSEF-UHFFFAOYSA-N
Physicochemical Property
logP
3.37912
Rotatable Bonds
8
Heavy Atom Count
29
Polar Areas
96.81
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
29

"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: 122550211
ChEMBL ID
CHEMBL3774414
Table of Molecular Bioactivities Related to the Compound
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
IC50 = 49 nM
   TI
   LI
   LO
   TS
CL000045 A-375 Homo sapiens (Human)  1
1
IC50 = 45 nM
   TI
   LI
   LO
   TS
CL000068 A-549 Homo sapiens (Human)  1
1
IC50 = 104 nM
   TI
   LI
   LO
   TS