General Information of the Compound
Compound ID
CP0555290
Compound Name
6-[(Z)-5-hydroxypent-1-enyl]-3-methyl-1-(2-methylpropyl)-7-(naphthalen-1-ylmethyl)pteridine-2,4-dione
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Structure
Formula
C27H30N4O3
Molecular Weight
458.562
Canonical SMILES
CC(C)Cn1c2nc(Cc3cccc4ccccc34)c(\C=C/CCCO)nc2c(=O)n(C)c1=O
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InChI
InChI=1S/C27H30N4O3/c1-18(2)17-31-25-24(26(33)30(3)27(31)34)28-22(14-5-4-8-15-32)23(29-25)16-20-12-9-11-19-10-6-7-13-21(19)20/h5-7,9-14,18,32H,4,8,15-17H2,1-3H3/b14-5-
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InChIKey
SVWXUNQQMGPCRJ-RZNTYIFUSA-N
Physicochemical Property
logP
3.6759
Rotatable Bonds
8
Heavy Atom Count
34
Polar Areas
90.01
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
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: 101873319
ChEMBL ID
CHEMBL3326270
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 = 116 nM
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Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000174 Raji Homo sapiens (Human)  1
1
EC50 = 70 nM
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