General Information of the Compound
| Compound ID |
CP0950966
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| Compound Name |
(4R,7S,10S,13S,16S,19S,22R)-19-((1H-imidazol-4-yl)methyl)-10-((1H-indol-3-yl)methyl)-22-acetamido-16-benzyl-7,13-bis(3-guanidinopropyl)-11,14-dimethyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexaazacyclotricosane-4-carboxamide
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| Structure |
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| Formula |
C48H67N17O8S2
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| Molecular Weight |
1074.309
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| Canonical SMILES |
CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C48H67N17O8S2/c1-27(66)59-37-25-75-74-24-36(40(49)67)63-41(68)33(15-9-17-55-47(50)51)60-44(71)39(20-29-22-57-32-14-8-7-13-31(29)32)65(3)46(73)38(16-10-18-56-48(52)53)64(2)45(72)35(19-28-11-5-4-6-12-28)62-42(69)34(61-43(37)70)21-30-23-54-26-58-30/h4-8,11-14,22-23,26,33-39,57H,9-10,15-21,24-25H2,1-3H3,(H2,49,67)(H,54,58)(H,59,66)(H,60,71)(H,61,70)(H,62,69)(H,63,68)(H4,50,51,55)(H4,52,53,56)/t33-,34-,35-,36-,37-,38-,39-/m0/s1
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| InChIKey |
UCISEPWWFQDZAP-ZTYVOHGWSA-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: PT00911, Melanocyte-stimulating hormone receptor