General Information of the Compound
| Compound ID |
CP0950547
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| Compound Name |
(3S,6S,9S,12S,15S,18R,23R,26S,29S)-18-acetamido-9-benzyl-6-(3-guanidinopropyl)-15-[(1R)-1-hydroxyethyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-7-methyl-26-[(1S)-1-methylpropyl]-2,5,8,11,14,17,25,28-octaoxo-20,21-dithia-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontane-23-carboxamide
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| Structure |
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| Formula |
C56H78N16O11S2
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| Molecular Weight |
1215.475
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| 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](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(C)=O)CSSC[C@@H](C(N)=O)NC1=O
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| InChI |
InChI=1S/C56H78N16O11S2/c1-6-30(2)45-52(80)68-41(47(57)75)27-84-85-28-42(64-32(4)74)49(77)70-46(31(3)73)53(81)65-38(24-35-26-60-29-63-35)48(76)66-39(22-33-14-8-7-9-15-33)54(82)71(5)43(18-12-20-61-56(58)59)50(78)67-40(23-34-25-62-37-17-11-10-16-36(34)37)55(83)72-21-13-19-44(72)51(79)69-45/h7-11,14-17,25-26,29-31,38-46,62,73H,6,12-13,18-24,27-28H2,1-5H3,(H2,57,75)(H,60,63)(H,64,74)(H,65,81)(H,66,76)(H,67,78)(H,68,80)(H,69,79)(H,70,77)(H4,58,59,61)/t30-,31+,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
SGKSNHUSKUVYHG-HCOONLMZSA-N
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| Physicochemical Property |
"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
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Map of Molecular Bioactivity Related to the Compound
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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 |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor