General Information of the Compound
Compound ID
CP0559990
Compound Name
phenyl N-[3-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-7-methoxyquinazolin-6-yl]oxypropyl]carbamate
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Structure
Formula
C26H24N8O4
Molecular Weight
512.53
Canonical SMILES
COc1cc2ncnc(-n3nc(nc3N)-c3ccccn3)c2cc1OCCCNC(=O)Oc1ccccc1
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InChI
InChI=1S/C26H24N8O4/c1-36-21-15-20-18(14-22(21)37-13-7-12-29-26(35)38-17-8-3-2-4-9-17)24(31-16-30-20)34-25(27)32-23(33-34)19-10-5-6-11-28-19/h2-6,8-11,14-16H,7,12-13H2,1H3,(H,29,35)(H2,27,32,33)
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InChIKey
JYFYPDLISHEQPP-UHFFFAOYSA-N
Physicochemical Property
logP
3.4208
Rotatable Bonds
9
Heavy Atom Count
38
Polar Areas
152.19
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
11
Complexity
38

"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: 127026196
ChEMBL ID
CHEMBL3765248
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: PT01902, Serine-protein kinase ATM
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 23500 nM
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