General Information of the Compound
| Compound ID |
CP0500089
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| Compound Name |
(3R)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-phenylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
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| Formula |
C39H51N11O5
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| Molecular Weight |
753.909
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(N)=N)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/C39H51N11O5/c1-24(51)47-30(13-7-19-45-38(41)42)35(53)48-31(14-8-20-46-39(43)44)36(54)49-32(21-25-15-17-27(18-16-25)26-9-3-2-4-10-26)37(55)50-23-29-12-6-5-11-28(29)22-33(50)34(40)52/h2-6,9-12,15-18,30-33H,7-8,13-14,19-23H2,1H3,(H2,40,52)(H,47,51)(H,48,53)(H,49,54)(H4,41,42,45)(H4,43,44,46)/t30-,31-,32+,33+/m0/s1
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| InChIKey |
SUYRLPGKCVVVEL-UYEZAFAQSA-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