General Information of the Compound
| Compound ID |
CP0396264
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C38H45IN10O5
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| Molecular Weight |
848.747
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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](Cc1ccc(cc1)-c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C38H45IN10O5/c1-23(50)46-33(20-29-21-43-22-45-29)37(54)47-30(8-5-17-44-38(41)42)35(52)49-32(19-25-11-15-28(39)16-12-25)36(53)48-31(34(40)51)18-24-9-13-27(14-10-24)26-6-3-2-4-7-26/h2-4,6-7,9-16,21-22,30-33H,5,8,17-20H2,1H3,(H2,40,51)(H,43,45)(H,46,50)(H,47,54)(H,48,53)(H,49,52)(H4,41,42,44)/t30-,31-,32+,33-/m0/s1
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| InChIKey |
UUGHDEJQFYYXFN-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: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor