General Information of the Compound
Compound ID
CP0256904
Compound Name
2-(3-aminopropoxy)-3-methoxy-9-(3-methoxy-4-nitrophenyl)-5,11-dihydrobenzo[b][1,4]benzodiazepin-6-one
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Structure
Formula
C24H24N4O6
Molecular Weight
464.478
Canonical SMILES
COc1cc2NC(=O)c3ccc(cc3Nc2cc1OCCCN)-c1ccc(c(OC)c1)[N+]([O-])=O
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InChI
InChI=1S/C24H24N4O6/c1-32-21-11-15(5-7-20(21)28(30)31)14-4-6-16-17(10-14)26-18-13-23(34-9-3-8-25)22(33-2)12-19(18)27-24(16)29/h4-7,10-13,26H,3,8-9,25H2,1-2H3,(H,27,29)
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InChIKey
ROKNHZABKLUPNF-UHFFFAOYSA-N
Physicochemical Property
logP
4.3159
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
137.98
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
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: 44453136
ChEMBL ID
CHEMBL256192
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: PT00865, Serine/threonine-protein kinase Chk1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000095 NCI-H1299 Homo sapiens (Human)  1
1
EC50 = 2600 nM
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Biochemical Assays
1 IC50 = 0.98 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000017 HeLa Homo sapiens (Human)  1
1
EC50 = 17300 nM
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