General Information of the Compound
| Compound ID |
CP0440072
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| Compound Name |
(2S)-2-[[(2R)-2-[[2-[[2-[[2-[acetyl(butyl)amino]acetyl]amino]acetyl]-(4-aminobutyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-5-(diaminomethylideneamino)-N-[2-(1H-indol-3-yl)ethyl]pentanamide
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| Structure |
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| Formula |
C45H67N13O8
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| Molecular Weight |
918.114
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| Canonical SMILES |
CCCCN(CC(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(CCc1c[nH]c2ccccc12)CC(=O)NCC(N)=O)C(C)=O
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| InChI |
InChI=1S/C45H67N13O8/c1-3-4-21-56(31(2)59)28-39(61)53-27-42(64)57(22-11-10-19-46)30-41(63)54-37(24-32-13-6-5-7-14-32)43(65)55-36(17-12-20-50-45(48)49)44(66)58(29-40(62)52-26-38(47)60)23-18-33-25-51-35-16-9-8-15-34(33)35/h5-9,13-16,25,36-37,51H,3-4,10-12,17-24,26-30,46H2,1-2H3,(H2,47,60)(H,52,62)(H,53,61)(H,54,63)(H,55,65)(H4,48,49,50)/t36-,37+/m0/s1
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| InChIKey |
LHEVOZKPPQYASC-PQQNNWGCSA-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