General Information of the Compound
| Compound ID |
CP0495602
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-9-benzyl-3-[[(2S)-2,6-diaminohexanoyl]amino]-12-[3-(diaminomethylideneamino)propyl]-6-(1H-imidazol-5-ylmethyl)-15-(naphthalen-2-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 |
C53H71N17O9S
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| Molecular Weight |
1122.328
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc3ccc4ccccc4c3)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C53H71N17O9S/c1-80-21-18-39(52(78)79)62-49(75)43-26-36-28-70(69-68-36)29-44(67-45(71)37(55)14-7-8-19-54)51(77)66-42(25-35-27-58-30-60-35)50(76)64-40(23-31-10-3-2-4-11-31)47(73)61-38(15-9-20-59-53(56)57)46(72)63-41(48(74)65-43)24-32-16-17-33-12-5-6-13-34(33)22-32/h2-6,10-13,16-17,22,27-28,30,37-44H,7-9,14-15,18-21,23-26,29,54-55H2,1H3,(H,58,60)(H,61,73)(H,62,75)(H,63,72)(H,64,76)(H,65,74)(H,66,77)(H,67,71)(H,78,79)(H4,56,57,59)/t37-,38-,39-,40+,41-,42-,43-,44-/m0/s1
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| InChIKey |
BBLWQFDNXHGJOD-NFVVVWSGSA-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