General Information of the Compound
Compound ID
CP0923553
Compound Name
SID85201403
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Structure
Formula
C35H38N4O5
Molecular Weight
594.712
Canonical SMILES
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2c(NC(=O)c3ccncc3)cccc2C1=O
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InChI
InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32+/m0/s1
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InChIKey
ACSVFUACEODJDN-BRUQSJHLSA-N
Physicochemical Property
logP
5.4783
Rotatable Bonds
10
Heavy Atom Count
44
Polar Areas
104.23
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
7
Complexity
44

"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: 44202487
SID: 144117829
ChEMBL ID
CHEMBL1703737
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: PT06172, Mothers against decapentaplegic homolog 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000063 Hep-G2 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
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