General Information of the Compound
Compound ID
CP0912631
Compound Name
SID131463011
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Structure
Formula
C29H35N3O2
Molecular Weight
457.618
Canonical SMILES
O=C(Cc1cccnc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CC3CCCC3)cc1)[C@@H]2CO
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InChI
InChI=1S/C29H35N3O2/c33-21-27-29(25-13-11-23(12-14-25)10-9-22-6-1-2-7-22)26-20-31(16-3-4-17-32(26)27)28(34)18-24-8-5-15-30-19-24/h5,8,11-15,19,22,26-27,29,33H,1-4,6-7,16-18,20-21H2/t26-,27+,29+/m1/s1
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InChIKey
ATNKIZABRFJLDW-XQFUHLNNSA-N
Physicochemical Property
logP
3.6171
Rotatable Bonds
4
Heavy Atom Count
34
Polar Areas
56.67
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
34

"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: 54667498
ChEMBL ID
CHEMBL2359257
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: PT06124, Paired box protein Pax-8
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000097 RMG-I Homo sapiens (Human)  1
1
AC50 = 5070 nM
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