General Information of the Compound
| Compound ID |
CP0202680
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| Compound Name |
2-[(6S,9S,12R,15S)-12,15-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-6-(1H-indol-3-ylmethyl)-5,8,11,14,17,21-hexaoxo-1,4,7,10,13,16-hexazacyclohenicos-4-yl]acetamide
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| Structure |
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| Formula |
C44H55N11O7
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| Molecular Weight |
849.994
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| Canonical SMILES |
NC(=O)CN1CCNC(=O)CCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
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| InChI |
InChI=1S/C44H55N11O7/c45-37(56)27-55-22-21-48-38(57)18-9-19-39(58)51-34(23-28-11-3-1-4-12-28)41(60)53-35(24-29-13-5-2-6-14-29)42(61)52-33(17-10-20-49-44(46)47)40(59)54-36(43(55)62)25-30-26-50-32-16-8-7-15-31(30)32/h1-8,11-16,26,33-36,50H,9-10,17-25,27H2,(H2,45,56)(H,48,57)(H,51,58)(H,52,61)(H,53,60)(H,54,59)(H4,46,47,49)/t33-,34-,35+,36-/m0/s1
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| InChIKey |
PEATXQQSUKEHHE-KFIZHRIMSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor