General Information of the Compound
| Compound ID |
CP0912430
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| Compound Name |
2-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,37-bis(3-carbamimidamidopropyl)-31-[(4-hydroxyphenyl)methyl]-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]acetic acid
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| Structure |
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| Formula |
C97H122N26O17S2
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| Molecular Weight |
1988.342
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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](Cc2c[nH]cn2)NC(=O)[C@H](CC(=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](Cc1ccc(O)cc1)C(=O)N2
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| InChI |
InChI=1S/C97H122N26O17S2/c1-6-54(2)81-91(136)118-75-51-142-141-50-74(117-82(127)67(38-57-31-33-62(124)34-32-57)113-90(135)79(42-59-47-107-66-27-16-14-25-64(59)66)122(5)95(140)78(29-18-36-105-97(100)101)121(4)93(138)72(40-56-22-11-8-12-23-56)115-84(129)69(111-87(75)132)44-61-49-103-53-109-61)86(131)112-70(45-80(125)126)85(130)110-68(43-60-48-102-52-108-60)83(128)114-71(39-55-20-9-7-10-21-55)92(137)120(3)76(28-17-35-104-96(98)99)88(133)116-73(41-58-46-106-65-26-15-13-24-63(58)65)94(139)123-37-19-30-77(123)89(134)119-81/h7-16,20-27,31-34,46-49,52-54,67-79,81,106-107,124H,6,17-19,28-30,35-45,50-51H2,1-5H3,(H,102,108)(H,103,109)(H,110,130)(H,111,132)(H,112,131)(H,113,135)(H,114,128)(H,115,129)(H,116,133)(H,117,127)(H,118,136)(H,119,134)(H,125,126)(H4,98,99,104)(H4,100,101,105)/t54-,67-,68-,69-,70-,71+,72+,73-,74-,75-,76-,77-,78-,79-,81-/m0/s1
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| InChIKey |
CADNRYGCBMLNJN-NYLUFHIHSA-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