General Information of the Compound
Compound ID
CP0402864
Compound Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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Structure
Formula
C72H101N19O15
Molecular Weight
1472.718
Canonical SMILES
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O
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InChI
InChI=1S/C72H101N19O15/c1-41(2)33-51(89-70(106)60(42(3)4)90-61(97)48(73)34-46-26-28-47(92)29-27-46)62(98)82-40-58(94)91-32-16-25-56(91)69(105)88-54(37-45-21-12-7-13-22-45)66(102)83-50(24-15-31-80-72(77)78)65(101)86-53(36-44-19-10-6-11-20-44)67(103)87-55(38-59(95)96)68(104)84-49(23-14-30-79-71(75)76)64(100)85-52(63(99)81-39-57(74)93)35-43-17-8-5-9-18-43/h5-13,17-22,26-29,41-42,48-56,60,92H,14-16,23-25,30-40,73H2,1-4H3,(H2,74,93)(H,81,99)(H,82,98)(H,83,102)(H,84,104)(H,85,100)(H,86,101)(H,87,103)(H,88,105)(H,89,106)(H,90,97)(H,95,96)(H4,75,76,79)(H4,77,78,80)/t48-,49-,50-,51-,52-,53-,54-,55-,56-,60-/m0/s1
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InChIKey
DTSQZRACMCUTMR-OWPINPDTSA-N
Physicochemical Property
logP
-2.71946
Rotatable Bonds
43
Heavy Atom Count
106
Polar Areas
561.75
Hydrogen Bond Donor Count
20
Hydrogen Bond Acceptor Count
17
Complexity
106

"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: 137657609
ChEMBL ID
CHEMBL4103570
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)  1
1
IC50 = 18 nM
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Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 > 1000 nM
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