General Information of the Compound
Compound ID
CP0390435
Compound Name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]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
C73H100N18O15
Molecular Weight
1469.714
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)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)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/C73H100N18O15/c1-41(2)29-52(90-72(106)62(43(5)6)91-63(97)50(74)31-47-24-26-49(92)27-25-47)64(98)81-39-60(94)83-57(35-48-37-78-40-82-48)70(104)88-55(33-45-19-12-8-13-20-45)68(102)85-53(30-42(3)4)67(101)87-56(34-46-21-14-9-15-22-46)69(103)89-58(36-61(95)96)71(105)84-51(23-16-28-79-73(76)77)66(100)86-54(65(99)80-38-59(75)93)32-44-17-10-7-11-18-44/h7-15,17-22,24-27,37,40-43,50-58,62,92H,16,23,28-36,38-39,74H2,1-6H3,(H2,75,93)(H,78,82)(H,80,99)(H,81,98)(H,83,94)(H,84,105)(H,85,102)(H,86,100)(H,87,101)(H,88,104)(H,89,103)(H,90,106)(H,91,97)(H,95,96)(H4,76,77,79)/t50-,51-,52-,53-,54-,55-,56-,57-,58-,62-/m0/s1
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InChIKey
CVFGCUVAZVPTRO-SQHIJRFYSA-N
Physicochemical Property
logP
-1.47703
Rotatable Bonds
44
Heavy Atom Count
106
Polar Areas
537.32
Hydrogen Bond Donor Count
19
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: 137642298
ChEMBL ID
CHEMBL4088516
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 > 1000 nM
   TI
   LI
   LO
   TS
2
IC50 > 1000 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 = 71 nM
   TI
   LI
   LO
   TS
2
IC50 = 210 nM
   TI
   LI
   LO
   TS
Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  2
1
EC50 = 4.5 nM
   TI
   LI
   LO
   TS
2
IC50 = 24 nM
   TI
   LI
   LO
   TS