General Information of the Compound
Compound ID
CP0558718
Compound Name
CHEMBL3360651
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Formula
C18H21N3O2
Molecular Weight
311.385
Canonical SMILES
OC(=O)[C@H]1CC[C@H](CNc2nccc(n2)-c2ccccc2)CC1
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InChI
InChI=1S/C18H21N3O2/c22-17(23)15-8-6-13(7-9-15)12-20-18-19-11-10-16(21-18)14-4-2-1-3-5-14/h1-5,10-11,13,15H,6-9,12H2,(H,22,23)(H,19,20,21)/t13-,15-
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InChIKey
CVYFFOHWQPXVCH-CTYIDZIISA-N
Physicochemical Property
logP
3.4465
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
75.11
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
4
Complexity
23

"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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ChEMBL ID
CHEMBL3360651
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: PT02021, Transitional endoplasmic reticulum ATPase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000023 BTI-Tn-5B1-4 Trichoplusia ni (Cabbage looper)  1
1
IC50 = 8700 nM
   TI
   LI
   LO
   TS