General Information of the Compound
Compound ID
CP0566920
Compound Name
1-(4-aminoquinazolin-7-yl)-2,3,6,6-tetramethyl-5,7-dihydroindol-4-one
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Structure
Formula
C20H22N4O
Molecular Weight
334.423
Canonical SMILES
Cc1c(C)n(c2CC(C)(C)CC(=O)c12)-c1ccc2c(N)ncnc2c1
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InChI
InChI=1S/C20H22N4O/c1-11-12(2)24(16-8-20(3,4)9-17(25)18(11)16)13-5-6-14-15(7-13)22-10-23-19(14)21/h5-7,10H,8-9H2,1-4H3,(H2,21,22,23)
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InChIKey
ULVOSIZKLPPTGZ-UHFFFAOYSA-N
Physicochemical Property
logP
3.77464
Rotatable Bonds
1
Heavy Atom Count
25
Polar Areas
73.8
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
25

"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: 25063093
SID: 56400033
ChEMBL ID
CHEMBL2011855
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: PT01478, Heat shock protein HSP 90-beta
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000679 AU565 Homo sapiens (Human)  1
1
IC50 = 498 nM
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