General Information of the Compound
| Compound ID |
CP0455318
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| Compound Name |
2-[(3R,9S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]acetamide
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| Structure |
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| Formula |
C49H62N12O9
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| Molecular Weight |
963.11
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| Canonical SMILES |
NC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
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| InChI |
InChI=1S/C49H62N12O9/c50-40(62)28-36-42(64)54-29-41(63)55-37(27-32-17-8-3-9-18-32)47(69)61-24-12-21-39(61)48(70)60-23-11-20-38(60)46(68)56-33(19-10-22-53-49(51)52)43(65)57-34(25-30-13-4-1-5-14-30)44(66)58-35(45(67)59-36)26-31-15-6-2-7-16-31/h1-9,13-18,33-39H,10-12,19-29H2,(H2,50,62)(H,54,64)(H,55,63)(H,56,68)(H,57,65)(H,58,66)(H,59,67)(H4,51,52,53)/t33-,34-,35-,36-,37-,38-,39+/m0/s1
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| InChIKey |
LCTCEVLNIRAIKH-IOQDMCFNSA-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: PT01440, Melanocyte-stimulating hormone receptor