General Information of the Compound
| Compound ID |
CP0870113
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| Compound Name |
(3R,6S,9S,12R,15S)-12-benzyl-9-(3-carbamimidamidopropyl)-15-(cyclohexylmethyl)-6-(1H-indol-3-ylmethyl)-19-nitro-5,8,11,14,17-pentaoxo-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1,4,7,10,13,16-benzothiapentazacyclononadecine-3-carboxamide
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| Structure |
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| Formula |
C45H55N11O8S
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| Molecular Weight |
910.071
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| Canonical SMILES |
N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC2CCCCC2)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
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| InChI |
InChI=1S/C45H55N11O8S/c46-39(57)37-25-65-38-18-17-29(56(63)64)23-31(38)40(58)52-34(20-26-10-3-1-4-11-26)43(61)53-35(21-27-12-5-2-6-13-27)42(60)51-33(16-9-19-49-45(47)48)41(59)54-36(44(62)55-37)22-28-24-50-32-15-8-7-14-30(28)32/h2,5-8,12-15,17-18,23-24,26,33-37,50H,1,3-4,9-11,16,19-22,25H2,(H2,46,57)(H,51,60)(H,52,58)(H,53,61)(H,54,59)(H,55,62)(H4,47,48,49)/t33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
GYSXBVDDLKSITE-GJOOVXBSSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor