General Information of the Compound
| Compound ID |
CP0479971
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| Compound Name |
(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Formula |
C38H48N8O5
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| Molecular Weight |
696.853
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| Canonical SMILES |
CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
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| InChI |
InChI=1S/C38H48N8O5/c1-23(2)33(43-24(3)47)36(50)44-30(14-9-19-42-38(40)41)35(49)45-31(20-25-15-17-27(18-16-25)26-10-5-4-6-11-26)37(51)46-22-29-13-8-7-12-28(29)21-32(46)34(39)48/h4-8,10-13,15-18,23,30-33H,9,14,19-22H2,1-3H3,(H2,39,48)(H,43,47)(H,44,50)(H,45,49)(H4,40,41,42)/t30-,31+,32-,33-/m0/s1
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| InChIKey |
MGDUVZCMXVPBFU-YGXYGYJOSA-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