General Information of the Compound
Compound ID
CP0675146
Compound Name
SID22415508
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Structure
Formula
C23H36ClNO4
Molecular Weight
425.997
Canonical SMILES
Cl.OCCN(CCO)CC(O)COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
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InChI
InChI=1S/C23H35NO4.ClH/c25-7-5-24(6-8-26)15-21(27)16-28-22-3-1-20(2-4-22)23-12-17-9-18(13-23)11-19(10-17)14-23;/h1-4,17-19,21,25-27H,5-16H2;1H
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InChIKey
HHMUSFOLRPCTES-UHFFFAOYSA-N
Physicochemical Property
logP
2.6025
Rotatable Bonds
10
Heavy Atom Count
29
Polar Areas
73.16
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
5
Complexity
29

"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: 2921552
ChEMBL ID
CHEMBL1372947
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: PT06109, Geminin
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000015 SW480 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
Protein ID: PT06101, Latent membrane protein 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
AC50 = 78035 nM
   TI
   LI
   LO
   TS