General Information of the Compound
| Compound ID |
CP0485356
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| Compound Name |
(2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-5-(3-carbamimidamidopropyl)-8-(1H-indol-3-ylmethyl)-2-(naphthalen-2-ylmethyl)-3,6,9,17,20,31-hexaoxo-1,4,7,10,16,21-hexaazatricyclo[20.8.1.0^{24,29}]hentriaconta-24(29),25,27-triene-11-carboxamide
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| Structure |
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| Formula |
C56H71N13O8
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| Molecular Weight |
1054.267
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O
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| InChI |
InChI=1S/C56H71N13O8/c1-2-3-18-40(57)50(72)66-45-30-48(70)61-24-11-10-20-42(49(58)71)64-52(74)44(29-38-31-63-41-19-9-8-17-39(38)41)67-51(73)43(21-12-25-62-56(59)60)65-54(76)47(27-33-22-23-34-13-4-5-14-35(34)26-33)69-32-37-16-7-6-15-36(37)28-46(55(69)77)68-53(45)75/h4-9,13-17,19,22-23,26,31,40,42-47,63H,2-3,10-12,18,20-21,24-25,27-30,32,57H2,1H3,(H2,58,71)(H,61,70)(H,64,74)(H,65,76)(H,66,72)(H,67,73)(H,68,75)(H4,59,60,62)/t40-,42-,43-,44-,45-,46?,47+/m0/s1
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| InChIKey |
QUNJOVXJJGQTDV-JREFWSLKSA-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