General Information of the Compound
Compound ID
CP0912651
Compound Name
SID85201828
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Structure
Formula
C37H41N3O5
Molecular Weight
607.751
Canonical SMILES
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
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InChI
InChI=1S/C37H41N3O5/c1-26-22-40(27(2)25-41)37(43)33-21-30(38-36(42)20-28-10-6-4-7-11-28)16-19-34(33)45-35(26)24-39(3)23-29-14-17-32(18-15-29)44-31-12-8-5-9-13-31/h4-19,21,26-27,35,41H,20,22-25H2,1-3H3,(H,38,42)/t26-,27-,35+/m1/s1
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InChIKey
DHCQKYJUILKYHB-NVOANOBXSA-N
Physicochemical Property
logP
6.0122
Rotatable Bonds
11
Heavy Atom Count
45
Polar Areas
91.34
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
6
Complexity
45

"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: 44202907
ChEMBL ID
CHEMBL1708143
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 ~ 4109.5 nM
   TI
   LI
   LO
   TS
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000156 HT-1080 Homo sapiens (Human)  1
1
Potency ~ 29092.9 nM
   TI
   LI
   LO
   TS
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 ~ 25929 nM
   TI
   LI
   LO
   TS