General Information of the Compound
| Compound ID |
CP0492017
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2R)-1-[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxo-3-(4-phenylphenyl)propan-2-yl]pentanediamide
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| Formula |
C38H47N9O6
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| Molecular Weight |
725.851
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C38H47N9O6/c1-23(48)44-29(12-7-19-43-38(41)42)35(51)45-30(17-18-33(39)49)36(52)46-31(20-24-13-15-26(16-14-24)25-8-3-2-4-9-25)37(53)47-22-28-11-6-5-10-27(28)21-32(47)34(40)50/h2-6,8-11,13-16,29-32H,7,12,17-22H2,1H3,(H2,39,49)(H2,40,50)(H,44,48)(H,45,51)(H,46,52)(H4,41,42,43)/t29-,30-,31+,32-/m0/s1
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| InChIKey |
NEXJVRPYTRBUSR-IHZBLBIESA-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