General Information of the Compound
Compound ID
CP0280534
Compound Name
4-amino-2-(4-chlorobenzyl)-4-methyl-1-(4-((S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl)piperazin-1-yl)pentan-1-one
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Structure
Formula
C24H32ClN5OS
Molecular Weight
474.074
Canonical SMILES
C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)C(Cc3ccc(Cl)cc3)CC(C)(C)N)c12
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InChI
InChI=1S/C24H32ClN5OS/c1-16-21-20(14-32-16)27-15-28-22(21)29-8-10-30(11-9-29)23(31)18(13-24(2,3)26)12-17-4-6-19(25)7-5-17/h4-7,15-16,18H,8-14,26H2,1-3H3/t16-,18?/m0/s1
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InChIKey
IBHZHALPFRCFPT-ATNAJCNCSA-N
Physicochemical Property
logP
4.0727
Rotatable Bonds
6
Heavy Atom Count
32
Polar Areas
75.35
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
6
Complexity
32

"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: 53325903
ChEMBL ID
CHEMBL1632387
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: PT00845, RAC-alpha serine/threonine-protein kinase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000141 LNCaP Homo sapiens (Human)  1
1
IC50 = 438 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 6 nM