General Information of the Compound
| Compound ID |
CP0446915
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| Compound Name |
3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(2-amino-2-oxoethyl)-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-12-yl]propanoic acid
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| Structure |
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| Formula |
C52H66N12O11
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| Molecular Weight |
1035.173
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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)[C@H](CCC(O)=O)NC1=O
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| InChI |
InChI=1S/C52H66N12O11/c53-42(65)30-38-48(72)57-35(22-23-43(66)67)45(69)62-39(29-33-17-8-3-9-18-33)50(74)64-26-12-21-41(64)51(75)63-25-11-20-40(63)49(73)58-34(19-10-24-56-52(54)55)44(68)59-36(27-31-13-4-1-5-14-31)46(70)60-37(47(71)61-38)28-32-15-6-2-7-16-32/h1-9,13-18,34-41H,10-12,19-30H2,(H2,53,65)(H,57,72)(H,58,73)(H,59,68)(H,60,70)(H,61,71)(H,62,69)(H,66,67)(H4,54,55,56)/t34-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
BBNQOJOJVRXODK-JTPPURIGSA-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