General Information of the Compound
Compound ID
CP0491185
Compound Name
2-((6S,9S)-6-((1H-indol-3-yl)methyl)-13,16-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16-hexaazacyclodocosan-4-yl)acetamide
    Show/Hide
Structure
Formula
C45H57N11O7
Molecular Weight
864.021
Canonical SMILES
NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=O)N(Cc2ccccc2)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
    Show/Hide
InChI
InChI=1S/C45H57N11O7/c46-38(57)28-54-23-22-49-39(58)19-9-10-20-41(60)56(27-32-14-5-2-6-15-32)30-42(61)55(26-31-12-3-1-4-13-31)29-40(59)52-36(18-11-21-50-45(47)48)43(62)53-37(44(54)63)24-33-25-51-35-17-8-7-16-34(33)35/h1-8,12-17,25,36-37,51H,9-11,18-24,26-30H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H4,47,48,50)/t36-,37-/m0/s1
    Show/Hide
InChIKey
IFVMGZUEGABMFC-BCRBLDSWSA-N
Physicochemical Property
logP
0.7953
Rotatable Bonds
12
Heavy Atom Count
63
Polar Areas
271.51
Hydrogen Bond Donor Count
7
Hydrogen Bond Acceptor Count
8
Complexity
63

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46232228
ChEMBL ID
CHEMBL602299
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)  1
1
EC50 > 100 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)  1
1
EC50 = 1700 nM
   TI
   LI
   LO
   TS
Protein ID: PT01528, Melanocortin receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 320 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 = 990 nM
   TI
   LI
   LO
   TS