General Information of the Compound
| Compound ID |
CP0390464
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| Compound Name |
(2S)-2-[[(3S,6S,9R,12S,15S,18S)-3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-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 |
C51H70N20O9S
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| Molecular Weight |
1139.319
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1Cc2cn(C[C@H](NC(=O)[C@@H](N)CCCNC(N)=N)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](Cc3c[nH]c4ccccc34)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C51H70N20O9S/c1-81-18-15-36(49(79)80)63-46(76)40-22-31-25-71(70-69-31)26-41(68-42(72)33(52)12-7-16-58-50(53)54)48(78)67-39(21-30-24-57-27-61-30)47(77)64-37(19-28-9-3-2-4-10-28)44(74)62-35(14-8-17-59-51(55)56)43(73)65-38(45(75)66-40)20-29-23-60-34-13-6-5-11-32(29)34/h2-6,9-11,13,23-25,27,33,35-41,60H,7-8,12,14-22,26,52H2,1H3,(H,57,61)(H,62,74)(H,63,76)(H,64,77)(H,65,73)(H,66,75)(H,67,78)(H,68,72)(H,79,80)(H4,53,54,58)(H4,55,56,59)/t33-,35-,36-,37+,38-,39-,40-,41-/m0/s1
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| InChIKey |
ZEMPUESVXFOOBX-IIBQGKRMSA-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