General Information of the Compound
| Compound ID |
CP0389247
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C34H41IN10O5S
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| Molecular Weight |
828.738
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C34H41IN10O5S/c1-19(46)42-28(15-23-16-39-18-41-23)33(50)43-25(6-4-12-40-34(37)38)31(48)45-27(13-20-8-10-22(35)11-9-20)32(49)44-26(30(36)47)14-21-17-51-29-7-3-2-5-24(21)29/h2-3,5,7-11,16-18,25-28H,4,6,12-15H2,1H3,(H2,36,47)(H,39,41)(H,42,46)(H,43,50)(H,44,49)(H,45,48)(H4,37,38,40)/t25-,26-,27+,28-/m0/s1
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| InChIKey |
FYVIFNLHCUTEBN-BPXGVECKSA-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