General Information of the Compound
| Compound ID |
CP0502260
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| Compound Name |
(2R)-2-[[2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-N-[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-(1H-indol-3-ylmethyl)amino]-2-oxoethyl]-N-[3-(diaminomethylideneamino)propyl]-3-phenylpropanamide
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| Structure |
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| Formula |
C44H65N13O8
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| Molecular Weight |
904.087
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| Canonical SMILES |
CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N(CCCNC(N)=N)CC(=O)N(CC(=O)NCC(N)=O)Cc1c[nH]c2ccccc12)C(C)=O
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| InChI |
InChI=1S/C44H65N13O8/c1-3-4-19-54(31(2)58)27-38(60)52-25-41(63)55(20-11-10-17-45)29-40(62)53-36(22-32-13-6-5-7-14-32)43(65)56(21-12-18-49-44(47)48)30-42(64)57(28-39(61)51-24-37(46)59)26-33-23-50-35-16-9-8-15-34(33)35/h5-9,13-16,23,36,50H,3-4,10-12,17-22,24-30,45H2,1-2H3,(H2,46,59)(H,51,61)(H,52,60)(H,53,62)(H4,47,48,49)/t36-/m1/s1
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| InChIKey |
ZOTOEZBDEXRVQQ-PSXMRANNSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5