General Information of the Compound
| Compound ID |
CP0404604
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-Butyrylamino-3-(3H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid [(R)-2-benzo[b]thiophen-3-yl-1-(carbamoylmethyl-carbamoyl)-ethyl]-amide
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| Structure |
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| Formula |
C38H49N11O6S
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| Molecular Weight |
787.948
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C38H49N11O6S/c1-2-9-33(51)46-30(18-25-19-42-22-45-25)37(55)48-28(16-23-10-4-3-5-11-23)36(54)47-27(13-8-15-43-38(40)41)35(53)49-29(34(52)44-20-32(39)50)17-24-21-56-31-14-7-6-12-26(24)31/h3-7,10-12,14,19,21-22,27-30H,2,8-9,13,15-18,20H2,1H3,(H2,39,50)(H,42,45)(H,44,52)(H,46,51)(H,47,54)(H,48,55)(H,49,53)(H4,40,41,43)/t27-,28-,29+,30-/m0/s1
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| InChIKey |
OTSNJPKIYDJHBN-ZXYZSCNASA-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: PT00911, Melanocyte-stimulating hormone receptor