General Information of the Compound
Compound ID
CP0883486
Compound Name
(S)-methyl 1-((6S,9S,12R)-12-benzyl-6-isobutyl-5,9,11-trimethyl-1-((S)-1-((2R,3S)-3-methyl-2-(3-phenylpropioloyloxy)pentanoyl)pyrrolidin-2-yl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxylate
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Structure
Formula
C48H64N6O10
Molecular Weight
885.072
Canonical SMILES
CC[C@H](C)[C@@H](OC(=O)C#Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
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InChI
InChI=1S/C48H64N6O10/c1-9-32(4)42(64-41(56)25-24-34-18-12-10-13-19-34)47(61)53-26-16-22-36(53)43(57)49-30-40(55)51(6)38(28-31(2)3)44(58)50-33(5)45(59)52(7)39(29-35-20-14-11-15-21-35)46(60)54-27-17-23-37(54)48(62)63-8/h10-15,18-21,31-33,36-39,42H,9,16-17,22-23,26-30H2,1-8H3,(H,49,57)(H,50,58)/t32-,33-,36-,37-,38-,39+,42+/m0/s1
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InChIKey
MFUJENNOOPDNPH-GUBAZUDTSA-N
Physicochemical Property
logP
2.7147
Rotatable Bonds
18
Heavy Atom Count
64
Polar Areas
192.04
Hydrogen Bond Donor Count
2
Hydrogen Bond Acceptor Count
10
Complexity
64

"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: 145971455
ChEMBL ID
CHEMBL4176134
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: PT04108, Atypical chemokine receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
EC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT05484, C-C chemokine receptor type 10
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000043 U2OS Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01658, Oxytocin receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01693, Somatostatin receptor type 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS
Protein ID: PT01290, Substance-K receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000026 CHO-K1 Cricetulus griseus (Chinese hamster)  1
1
IC50 > 20000 nM
   TI
   LI
   LO
   TS