General Information of the Compound
Compound ID
CP0563006
Compound Name
2-(4-amino-3,5,12-triazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2,4,6,13(18),14,16-heptaen-16-yl)ethanol
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Structure
Formula
C17H18N4O
Molecular Weight
294.358
Canonical SMILES
Nc1ncc2CCCc3[nH]c4ccc(CCO)cc4c3-c2n1
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InChI
InChI=1S/C17H18N4O/c18-17-19-9-11-2-1-3-14-15(16(11)21-17)12-8-10(6-7-22)4-5-13(12)20-14/h4-5,8-9,20,22H,1-3,6-7H2,(H2,18,19,21)
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InChIKey
KQQOBFQDOYBUQK-UHFFFAOYSA-N
Physicochemical Property
logP
2.2306
Rotatable Bonds
2
Heavy Atom Count
22
Polar Areas
87.82
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
22

"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: 168283023
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: PT04732, 1-phosphatidylinositol 3-phosphate 5-kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 40 nM
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