General Information of the Compound
| Compound ID |
CP0373660
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2R)-2-[[(2S)-2-(butanoylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C42H52N12O6
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| Molecular Weight |
820.956
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| Canonical SMILES |
CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H52N12O6/c1-2-8-37(56)51-35(20-29-22-46-24-50-29)41(60)53-33(18-25-14-15-26-9-3-4-10-27(26)17-25)40(59)52-32(13-7-16-47-42(44)45)39(58)54-34(38(57)49-23-36(43)55)19-28-21-48-31-12-6-5-11-30(28)31/h3-6,9-12,14-15,17,21-22,24,32-35,48H,2,7-8,13,16,18-20,23H2,1H3,(H2,43,55)(H,46,50)(H,49,57)(H,51,56)(H,52,59)(H,53,60)(H,54,58)(H4,44,45,47)/t32-,33+,34-,35-/m0/s1
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| InChIKey |
PNCQNBJJCIFSQE-SNSGHMKVSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor