General Information of the Compound
Compound ID
CP0446916
Compound Name
3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-12-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]propanoic acid
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Structure
Formula
C51H65N11O10
Molecular Weight
992.148
Canonical SMILES
C[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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InChI
InChI=1S/C51H65N11O10/c1-31-43(65)60-39(30-34-18-9-4-10-19-34)49(71)62-27-13-22-41(62)50(72)61-26-12-21-40(61)48(70)57-35(20-11-25-54-51(52)53)45(67)58-38(29-33-16-7-3-8-17-33)47(69)59-37(28-32-14-5-2-6-15-32)46(68)56-36(44(66)55-31)23-24-42(63)64/h2-10,14-19,31,35-41H,11-13,20-30H2,1H3,(H,55,66)(H,56,68)(H,57,70)(H,58,67)(H,59,69)(H,60,65)(H,63,64)(H4,52,53,54)/t31-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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InChIKey
NMIKIOBZRLWTII-ASFXGQTKSA-N
Physicochemical Property
logP
-0.23313
Rotatable Bonds
13
Heavy Atom Count
72
Polar Areas
314.42
Hydrogen Bond Donor Count
10
Hydrogen Bond Acceptor Count
10
Complexity
72

"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: 137662060
ChEMBL ID
CHEMBL4098651
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: PT02450, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Kd > 3162.28 nM
   TI
   LI
   LO
   TS
Protein ID: PT01431, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 > 100000 nM
   TI
   LI
   LO
   TS
2
Kd = 100 nM
   TI
   LI
   LO
   TS
Protein ID: PT01440, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 20500 nM
   TI
   LI
   LO
   TS