General Information of the Compound
Compound ID
CP0547912
Compound Name
1-[[(2R,5R)-1-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl]pyrrolidin-2-one
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Structure
Formula
C28H35F2N5O2
Molecular Weight
511.617
Canonical SMILES
C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cnc(Cc4ccc(F)cc4F)cc23)[C@@H](CN2CCCC2=O)CN1
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InChI
InChI=1S/C28H35F2N5O2/c1-18-14-34(22(12-31-18)15-33-8-4-5-26(33)36)16-27(37)35-17-28(2,3)23-13-32-21(11-25(23)35)9-19-6-7-20(29)10-24(19)30/h6-7,10-11,13,18,22,31H,4-5,8-9,12,14-17H2,1-3H3/t18-,22-/m1/s1
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InChIKey
ZAODVPPYEXRUJI-XMSQKQJNSA-N
Physicochemical Property
logP
2.8595
Rotatable Bonds
6
Heavy Atom Count
37
Polar Areas
68.78
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
37

"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: 90232180
ChEMBL ID
CHEMBL4062646
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: 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
EC50 = 67 nM
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