General Information of the Compound
Compound ID
CP0386973
Compound Name
1-[2-[(2R,5R)-2-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-5-methylpiperazin-1-yl]acetyl]-6-[(4-fluorophenyl)methyl]-3,3,4-trimethyl-2H-pyrrolo[3,2-b]pyridin-5-one
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Structure
Formula
C31H44FN5O3
Molecular Weight
553.723
Canonical SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3c2cc(Cc2ccc(F)cc2)c(=O)n3C)[C@@H](CN2[C@H](C)COC[C@H]2C)CN1
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InChI
InChI=1S/C31H44FN5O3/c1-20-14-35(26(13-33-20)15-36-21(2)17-40-18-22(36)3)16-28(38)37-19-31(4,5)29-27(37)12-24(30(39)34(29)6)11-23-7-9-25(32)10-8-23/h7-10,12,20-22,26,33H,11,13-19H2,1-6H3/t20-,21-,22-,26-/m1/s1
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InChIKey
XLPLPVLYDHZSGR-PIXQIBFHSA-N
Physicochemical Property
logP
2.5109
Rotatable Bonds
6
Heavy Atom Count
40
Polar Areas
70.05
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
7
Complexity
40

"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: 126502417
ChEMBL ID
CHEMBL4169478
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: PT01191, Baculoviral IAP repeat-containing protein 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231 Homo sapiens (Human)  1
1
IC50 = 0.18 nM
   TI
   LI
   LO
   TS
Protein ID: PT01001, E3 ubiquitin-protein ligase XIAP
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 = 0.83 nM
   TI
   LI
   LO
   TS