General Information of the Compound
| Compound ID |
CP0406965
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24R,27S)-9,24-dibenzyl-21-[3-(diaminomethylideneamino)propyl]-18-(1H-indol-3-ylmethyl)-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 |
C52H65N13O9
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| Molecular Weight |
1016.174
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C52H65N13O9/c1-30-44(67)63-40(26-32-15-6-3-7-16-32)50(73)65-24-12-21-42(65)51(74)64-23-11-20-41(64)49(72)62-37(25-31-13-4-2-5-14-31)47(70)59-36(19-10-22-56-52(54)55)45(68)60-38(27-33-29-57-35-18-9-8-17-34(33)35)48(71)61-39(28-43(53)66)46(69)58-30/h2-9,13-18,29-30,36-42,57H,10-12,19-28H2,1H3,(H2,53,66)(H,58,69)(H,59,70)(H,60,68)(H,61,71)(H,62,72)(H,63,67)(H4,54,55,56)/t30-,36-,37+,38-,39-,40-,41-,42+/m0/s1
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| InChIKey |
WNYDECDZDPMHTD-UEJDMFTASA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor