General Information of the Compound
Compound ID
CP0230298
Compound Name
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S,2R)-2-[6-[[(1S,2R)-1-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]hexa-2,4-diynoxy]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-2-carboxamide
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Structure
Formula
C54H74N8O8
Molecular Weight
963.234
Canonical SMILES
CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@@H](Cc2ccccc12)OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
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InChI
InChI=1S/C54H74N8O8/c1-33(55-9)47(63)59-45(53(3,4)5)51(67)61-27-19-25-39(61)49(65)57-43-37-23-15-13-21-35(37)31-41(43)69-29-17-11-12-18-30-70-42-32-36-22-14-16-24-38(36)44(42)58-50(66)40-26-20-28-62(40)52(68)46(54(6,7)8)60-48(64)34(2)56-10/h13-16,21-24,33-34,39-46,55-56H,19-20,25-32H2,1-10H3,(H,57,65)(H,58,66)(H,59,63)(H,60,64)/t33-,34-,39-,40-,41+,42+,43-,44-,45+,46+/m0/s1
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InChIKey
YJLHAVCBMPSMFN-URPJFFLJSA-N
Physicochemical Property
logP
2.8504
Rotatable Bonds
16
Heavy Atom Count
70
Polar Areas
199.54
Hydrogen Bond Donor Count
6
Hydrogen Bond Acceptor Count
10
Complexity
70

"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: 76335647
ChEMBL ID
CHEMBL3108931
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
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231
 Cell Line Info 
Homo sapiens (Human)  1
1
EC50 = 0.4 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 EC50 = 0.1 nM
2 IC50 = 15 nM
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000111 MDA-MB-231
 Cell Line Info 
Homo sapiens (Human)  1
1
GI50 < 2.4 nM
   TI
   LI
   LO
   TS