General Information of the Compound
| Compound ID |
CP0437250
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylphenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-amino-3-(1-benzothiophen-3-yl)-1-oxopropan-2-yl]amino]-3-(4-iodophenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Structure |
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| Formula |
C43H47IN8O5S
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| Molecular Weight |
914.871
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(cc1)-c1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1csc2ccccc12)C(N)=O
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| InChI |
InChI=1S/C43H47IN8O5S/c1-26(53)49-36(22-27-13-17-30(18-14-27)29-8-3-2-4-9-29)41(56)50-34(11-7-21-48-43(46)47)40(55)52-37(23-28-15-19-32(44)20-16-28)42(57)51-35(39(45)54)24-31-25-58-38-12-6-5-10-33(31)38/h2-6,8-10,12-20,25,34-37H,7,11,21-24H2,1H3,(H2,45,54)(H,49,53)(H,50,56)(H,51,57)(H,52,55)(H4,46,47,48)/t34-,35-,36-,37+/m0/s1
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| InChIKey |
RCORIQNPILXJRC-MYOMABOUSA-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