General Information of the Compound
| Compound ID |
CP0445304
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| Compound Name |
2-[(4S,7S,10S,16R,22S,25S,28S)-4,22-dibenzyl-7-[3-(diaminomethylideneamino)propyl]-25-methyl-3,6,9,15,21,24,27,30-octaoxo-2,5,8,14,20,23,26,29-octazapentacyclo[29.8.0.010,14.016,20.033,38]nonatriaconta-1(39),31,33,35,37-pentaen-28-yl]acetamide
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| Structure |
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| Formula |
C52H62N12O9
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| Molecular Weight |
999.143
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)c2cc3ccccc3cc2NC(=O)[C@H](Cc2ccccc2)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/C52H62N12O9/c1-30-44(66)62-40(26-32-15-6-3-7-16-32)50(72)64-24-12-21-42(64)51(73)63-23-11-20-41(63)49(71)58-36(19-10-22-56-52(54)55)46(68)61-38(25-31-13-4-2-5-14-31)48(70)59-37-28-34-18-9-8-17-33(34)27-35(37)45(67)60-39(29-43(53)65)47(69)57-30/h2-9,13-18,27-28,30,36,38-42H,10-12,19-26,29H2,1H3,(H2,53,65)(H,57,69)(H,58,71)(H,59,70)(H,60,67)(H,61,68)(H,62,66)(H4,54,55,56)/t30-,36-,38-,39-,40-,41-,42+/m0/s1
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| InChIKey |
FKJRMGOKQNEHRT-SOGBOZPASA-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor