General Information of the Compound
Compound ID
CP0407288
Compound Name
US10022354, Example 152
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Synonyms
BDBM281212
CHEMBL4059597
SCHEMBL17682668
US10022354, Example 152
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Structure
Formula
C16H24N4O2
Molecular Weight
304.394
Canonical SMILES
CC(C)c1cc([nH]n1)C(=O)N1CCC(C1)NC(=O)C1CCC1
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InChI
InChI=1S/C16H24N4O2/c1-10(2)13-8-14(19-18-13)16(22)20-7-6-12(9-20)17-15(21)11-4-3-5-11/h8,10-12H,3-7,9H2,1-2H3,(H,17,21)(H,18,19)
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InChIKey
WFZQSICPYNAMNU-UHFFFAOYSA-N
Physicochemical Property
logP
1.6639
Rotatable Bonds
4
Heavy Atom Count
22
Polar Areas
78.09
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
3
Complexity
22

"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: 121279737
ChEMBL ID
CHEMBL4059597
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: PT02613, Lysine-specific demethylase 5A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000379 PC-9 Homo sapiens (Human)  1
1
EC50 = 1500 nM
   TI
   LI
   LO
   TS
Clinical Information about the Compound
Drug 1 ( US10022354, Example 152 )
Drug Name US10022354, Example 152
Target(s)
Lysine-specific demethylase 5A (KDM5A)
Inhibitor