General Information of the Compound
Compound ID
CP0445040
Compound Name
US9434725, 133
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Structure
Formula
C21H24N8
Molecular Weight
388.479
Canonical SMILES
CCn1cc(cn1)-c1cc2n(ncc2cn1)-c1cccc(n1)N1CCC[C@H](N)C1
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InChI
InChI=1S/C21H24N8/c1-2-28-13-16(12-24-28)18-9-19-15(10-23-18)11-25-29(19)21-7-3-6-20(26-21)27-8-4-5-17(22)14-27/h3,6-7,9-13,17H,2,4-5,8,14,22H2,1H3/t17-/m0/s1
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InChIKey
KSUJTDNWWVQOFC-KRWDZBQOSA-N
Physicochemical Property
logP
2.6264
Rotatable Bonds
4
Heavy Atom Count
29
Polar Areas
90.68
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
8
Complexity
29

"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: 72715289
ChEMBL ID
CHEMBL3963946
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: PT01017, Serine/threonine-protein kinase pim-1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000077 Ba/F3 Mus musculus (Mouse)  1
1
IC50 = 3000 nM
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