General Information of the Compound
| Compound ID |
CP0420608
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18-dibenzyl-24-[3-(diaminomethylideneamino)propyl]-21-[(4-hydroxyphenyl)methyl]-12-methyl-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 |
C50H64N12O10
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| Molecular Weight |
993.136
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C50H64N12O10/c1-29-42(65)60-38(27-31-13-6-3-7-14-31)48(71)62-24-10-17-40(62)49(72)61-23-9-16-39(61)47(70)56-34(15-8-22-54-50(52)53)43(66)57-36(26-32-18-20-33(63)21-19-32)45(68)58-35(25-30-11-4-2-5-12-30)46(69)59-37(28-41(51)64)44(67)55-29/h2-7,11-14,18-21,29,34-40,63H,8-10,15-17,22-28H2,1H3,(H2,51,64)(H,55,67)(H,56,70)(H,57,66)(H,58,68)(H,59,69)(H,60,65)(H4,52,53,54)/t29-,34-,35-,36-,37-,38-,39-,40+/m0/s1
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| InChIKey |
DQAIHAMKDFPWFW-MZPDUBGKSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor