General Information of the Compound
| Compound ID |
CP0866542
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| Compound Name |
(S)-2-((R)-2-((S)-2-acetamido-3-(1H-indol-3-yl)propanamido)-3-(4-iodophenyl)propanamido)-N-((S)-1-amino-3-(benzo[b]thiophen-3-yl)-1-oxopropan-2-yl)-5-guanidinopentanamide
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| Structure |
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| Formula |
C39H44IN9O5S
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| Molecular Weight |
877.81
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C39H44IN9O5S/c1-22(50)46-33(18-24-20-45-29-9-4-2-7-27(24)29)38(54)49-32(17-23-12-14-26(40)15-13-23)37(53)47-30(10-6-16-44-39(42)43)36(52)48-31(35(41)51)19-25-21-55-34-11-5-3-8-28(25)34/h2-5,7-9,11-15,20-21,30-33,45H,6,10,16-19H2,1H3,(H2,41,51)(H,46,50)(H,47,53)(H,48,52)(H,49,54)(H4,42,43,44)/t30-,31-,32+,33-/m0/s1
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| InChIKey |
REKSTTUGBVDPCU-SSNHPIBPSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor