General Information of the Compound
| Compound ID |
CP0437027
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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]-15-(1H-indol-3-ylmethyl)-6-methyl-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 |
C48H68N16O9S
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| Molecular Weight |
1045.242
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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](C)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/C48H68N16O9S/c1-27-40(65)58-36(21-28-11-4-3-5-12-28)43(68)56-34(16-10-19-53-48(51)52)42(67)59-37(22-29-24-54-33-15-7-6-13-31(29)33)44(69)60-38(45(70)57-35(47(72)73)17-20-74-2)23-30-25-64(63-62-30)26-39(46(71)55-27)61-41(66)32(50)14-8-9-18-49/h3-7,11-13,15,24-25,27,32,34-39,54H,8-10,14,16-23,26,49-50H2,1-2H3,(H,55,71)(H,56,68)(H,57,70)(H,58,65)(H,59,67)(H,60,69)(H,61,66)(H,72,73)(H4,51,52,53)/t27-,32-,34-,35-,36+,37-,38-,39-/m0/s1
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| InChIKey |
HFJSZFWORLLTCG-AXVFINCXSA-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