General Information of the Compound
Compound ID
CP0140011
Compound Name
(5S)-5-amino-17-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,7,12,14,20-pentazatricyclo[11.5.2.016,19]icosa-13,15,17,19-tetraen-6-one
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Structure
Formula
C27H38N8O
Molecular Weight
490.656
Canonical SMILES
CN1CCN(Cc2ccc(cc2)-c2cn3CCC[C@H](N)C(=O)NCCCCNc4ncc2c3n4)CC1
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InChI
InChI=1S/C27H38N8O/c1-33-13-15-34(16-14-33)18-20-6-8-21(9-7-20)23-19-35-12-4-5-24(28)26(36)29-10-2-3-11-30-27-31-17-22(23)25(35)32-27/h6-9,17,19,24H,2-5,10-16,18,28H2,1H3,(H,29,36)(H,30,31,32)/t24-/m0/s1
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InChIKey
UVBALELUPGCHKQ-DEOSSOPVSA-N
Physicochemical Property
logP
2.2751
Rotatable Bonds
3
Heavy Atom Count
36
Polar Areas
104.34
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
8
Complexity
36

"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: 134153049
ChEMBL ID
CHEMBL3973561
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: PT01182, Tyrosine-protein kinase Mer
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 3.9 nM