General Information of the Compound
Compound ID
CP0574271
Compound Name
5-(4-hydroxybutyl)-3-methyl-1-(2-methylpropyl)-7-(naphthalen-1-ylmethyl)pteridine-2,4,6-trione
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Structure
Formula
C26H30N4O4
Molecular Weight
462.55
Canonical SMILES
CC(C)Cn1c2nc(Cc3cccc4ccccc34)c(=O)n(CCCCO)c2c(=O)n(C)c1=O
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InChI
InChI=1S/C26H30N4O4/c1-17(2)16-30-23-22(25(33)28(3)26(30)34)29(13-6-7-14-31)24(32)21(27-23)15-19-11-8-10-18-9-4-5-12-20(18)19/h4-5,8-12,17,31H,6-7,13-16H2,1-3H3
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InChIKey
QIZKRTHTRIGWIC-UHFFFAOYSA-N
Physicochemical Property
logP
2.4294
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
99.12
Hydrogen Bond Donor Count
1
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: 101873320
ChEMBL ID
CHEMBL3326256
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: PT00969, Monocarboxylate transporter 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 548 nM
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