General Information of the Compound
| Compound ID |
CP0410711
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-9-[(2R)-butan-2-yl]-3-[[(2S)-2,6-diaminohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-4,7,10,13,16-pentaoxo-1,5,8,11,14,17,21,22-octazabicyclo[18.2.1]tricosa-20(23),21-diene-18-carbonyl]amino]-4-methylsulfanylbutanoic acid
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| Structure |
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| Formula |
C48H72N18O9S
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| Molecular Weight |
1077.288
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| Canonical SMILES |
CC[C@@H](C)[C@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cn2cc(C[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](CCSC)C(O)=O)nn2)NC(=O)[C@@H](N)CCCCN
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| InChI |
InChI=1S/C48H72N18O9S/c1-4-26(2)39-46(73)57-33(13-9-16-54-48(51)52)41(68)59-35(18-27-21-55-32-12-6-5-10-30(27)32)42(69)60-37(43(70)58-34(47(74)75)14-17-76-3)20-29-23-66(65-64-29)24-38(62-40(67)31(50)11-7-8-15-49)45(72)61-36(44(71)63-39)19-28-22-53-25-56-28/h5-6,10,12,21-23,25-26,31,33-39,55H,4,7-9,11,13-20,24,49-50H2,1-3H3,(H,53,56)(H,57,73)(H,58,70)(H,59,68)(H,60,69)(H,61,72)(H,62,67)(H,63,71)(H,74,75)(H4,51,52,54)/t26-,31+,33+,34+,35+,36+,37+,38+,39-/m1/s1
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| InChIKey |
PXAABUPNKZZNCO-RTSXVRDDSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5