General Information of the Compound
| Compound ID |
CP0454729
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| Compound Name |
(S)-2-{(S)-2-[(S)-2-Acetylamino-3-(1H-imidazol-4-yl)-propionylamino]-3-phenyl-propionylamino}-5-guanidino-pentanoic acid carbamoylmethyl-[2-(1H-indol-3-yl)-ethyl]-amide
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| Structure |
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| Formula |
C35H45N11O5
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| Molecular Weight |
699.817
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(CCc1c[nH]c2ccccc12)CC(N)=O
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| InChI |
InChI=1S/C35H45N11O5/c1-22(47)43-30(17-25-19-39-21-42-25)33(50)45-29(16-23-8-3-2-4-9-23)32(49)44-28(12-7-14-40-35(37)38)34(51)46(20-31(36)48)15-13-24-18-41-27-11-6-5-10-26(24)27/h2-6,8-11,18-19,21,28-30,41H,7,12-17,20H2,1H3,(H2,36,48)(H,39,42)(H,43,47)(H,44,49)(H,45,50)(H4,37,38,40)/t28-,29-,30-/m0/s1
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| InChIKey |
DNTXCPMOMVOUSI-DTXPUJKBSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor