General Information of the Compound
Compound ID
CP0076777
Compound Name
US11426393, Compound Table XV.13
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Structure
Formula
C17H18N2O4
Molecular Weight
314.341
Canonical SMILES
CC(C)c1ccc(cc1)-c1cnc(C(=O)NCC(O)=O)c(O)c1
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InChI
InChI=1S/C17H18N2O4/c1-10(2)11-3-5-12(6-4-11)13-7-14(20)16(18-8-13)17(23)19-9-15(21)22/h3-8,10,20H,9H2,1-2H3,(H,19,23)(H,21,22)
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InChIKey
XZPLTNPEACHLGV-UHFFFAOYSA-N
Physicochemical Property
logP
2.392
Rotatable Bonds
5
Heavy Atom Count
23
Polar Areas
99.52
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
4
Complexity
23

"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: 24891735
SID: 51084242
ChEMBL ID
CHEMBL3646223
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: PT03142, Vascular endothelial growth factor A, long form
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 15000 nM
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