General Information of the Compound
Compound ID
CP0879219
Compound Name
SID92764022
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Synonyms
Aromatic and heteroaryl compound 1
PMID26882240-Compound-17
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Structure
Formula
C27H34N2O2
Molecular Weight
418.581
Canonical SMILES
CCC1=C(CC2NCCc3ccccc32)CC2c3cc(OC)c(OC)cc3CCN2C1
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InChI
InChI=1S/C27H34N2O2/c1-4-18-17-29-12-10-20-15-26(30-2)27(31-3)16-23(20)25(29)14-21(18)13-24-22-8-6-5-7-19(22)9-11-28-24/h5-8,15-16,24-25,28H,4,9-14,17H2,1-3H3
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InChIKey
HDIJLRXRAJUXQB-UHFFFAOYSA-N
Physicochemical Property
logP
4.9904
Rotatable Bonds
5
Heavy Atom Count
31
Polar Areas
33.73
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
31

"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: 421494
SID: 16714325
ChEMBL ID
CHEMBL1718952
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 ~ 3264.3 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 ~ 23109.3 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 ~ 4610.9 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( Aromatic and heteroaryl compound 1 )
Drug Name Aromatic and heteroaryl compound 1
Company Leland Stanford Junior University, USA