General Information of the Compound
Compound ID
CP0967558
Compound Name
3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,31,37-tris(3-carbamimidamidopropyl)-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,35,38-trimethyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-25-yl]propanoic acid
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Structure
Formula
C95H127N29O16S2
Molecular Weight
1995.382
Canonical SMILES
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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InChI
InChI=1S/C95H127N29O16S2/c1-6-53(2)78-88(136)119-72-50-142-141-49-71(118-79(127)64(29-17-35-104-93(96)97)112-87(135)76(42-57-46-108-63-28-16-14-26-61(57)63)123(5)92(140)75(31-19-37-106-95(100)101)122(4)90(138)69(40-55-23-11-8-12-24-55)116-82(130)67(114-84(72)132)44-59-48-103-52-110-59)83(131)111-65(33-34-77(125)126)80(128)113-66(43-58-47-102-51-109-58)81(129)115-68(39-54-21-9-7-10-22-54)89(137)121(3)73(30-18-36-105-94(98)99)85(133)117-70(41-56-45-107-62-27-15-13-25-60(56)62)91(139)124-38-20-32-74(124)86(134)120-78/h7-16,21-28,45-48,51-53,64-76,78,107-108H,6,17-20,29-44,49-50H2,1-5H3,(H,102,109)(H,103,110)(H,111,131)(H,112,135)(H,113,128)(H,114,132)(H,115,129)(H,116,130)(H,117,133)(H,118,127)(H,119,136)(H,120,134)(H,125,126)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t53-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,78-/m0/s1
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InChIKey
VDHCRROJIVFVLM-BCHBBXIYSA-N
Physicochemical Property
logP
-0.71929
Rotatable Bonds
29
Heavy Atom Count
142
Polar Areas
684.18
Hydrogen Bond Donor Count
24
Hydrogen Bond Acceptor Count
22
Complexity
142

"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: 166633109
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
CL000058 T-REx-293 Homo sapiens (Human)  1
1
EC50 = 3.548 nM
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Protein ID: PT00914, Melanocortin receptor 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000058 T-REx-293 Homo sapiens (Human)  1
1
EC50 = 45.71 nM
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Protein ID: PT00911, Melanocyte-stimulating hormone receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000058 T-REx-293 Homo sapiens (Human)  1
1
EC50 = 0.08318 nM
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