General Information of the Compound
Compound ID
CP0406932
Compound Name
(2S)-2-[[2-[[(2S)-2-acetamidohexanoyl]amino]acetyl]amino]-6-amino-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
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Structure
Formula
C44H65N13O8
Molecular Weight
904.087
Canonical SMILES
CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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InChI
InChI=1S/C44H65N13O8/c1-3-4-16-32(53-27(2)58)39(61)52-26-38(60)54-33(18-10-11-20-45)41(63)56-35(22-28-13-6-5-7-14-28)43(65)55-34(19-12-21-49-44(47)48)42(64)57-36(40(62)51-25-37(46)59)23-29-24-50-31-17-9-8-15-30(29)31/h5-9,13-15,17,24,32-36,50H,3-4,10-12,16,18-23,25-26,45H2,1-2H3,(H2,46,59)(H,51,62)(H,52,61)(H,53,58)(H,54,60)(H,55,65)(H,56,63)(H,57,64)(H4,47,48,49)/t32-,33-,34-,35+,36-/m0/s1
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InChIKey
WOSXQRHNBLCZBB-XLIVJYPCSA-N
Physicochemical Property
logP
-1.30283
Rotatable Bonds
29
Heavy Atom Count
65
Polar Areas
350.5
Hydrogen Bond Donor Count
13
Hydrogen Bond Acceptor Count
10
Complexity
65

"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: 44398340
ChEMBL ID
CHEMBL365913
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: PT01325, Melanocortin receptor 3
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 7.943 nM
   TI
   LI
   LO
   TS
2
IC50 = 199.53 nM
   TI
   LI
   LO
   TS
Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 0.5012 nM
   TI
   LI
   LO
   TS
2
IC50 = 2.512 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 = 31.62 nM
   TI
   LI
   LO
   TS