General Information of the Compound
| Compound ID |
CP0436848
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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-(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]propanoic acid
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| Structure |
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| Formula |
C49H66N18O9
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| Molecular Weight |
1051.184
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| Canonical SMILES |
C[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](Cc3c[nH]c4ccccc34)C(=O)N1)nn2)C(O)=O
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| InChI |
InChI=1S/C49H66N18O9/c1-27(48(75)76)58-43(70)39-21-31-24-67(66-65-31)25-40(64-41(68)33(51)13-7-8-16-50)47(74)63-38(20-30-23-54-26-57-30)46(73)60-36(18-28-10-3-2-4-11-28)44(71)59-35(15-9-17-55-49(52)53)42(69)61-37(45(72)62-39)19-29-22-56-34-14-6-5-12-32(29)34/h2-6,10-12,14,22-24,26-27,33,35-40,56H,7-9,13,15-21,25,50-51H2,1H3,(H,54,57)(H,58,70)(H,59,71)(H,60,73)(H,61,69)(H,62,72)(H,63,74)(H,64,68)(H,75,76)(H4,52,53,55)/t27-,33-,35-,36+,37-,38-,39-,40-/m0/s1
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| InChIKey |
ZMDIGBLEWXRDKU-KHVHFHLBSA-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