General Information of the Compound
| Compound ID |
CP0408456
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| Compound Name |
(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]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 |
C37H43IN8O5S
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| Molecular Weight |
838.773
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccccc1)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/C37H43IN8O5S/c1-22(47)43-30(18-23-8-3-2-4-9-23)35(50)44-28(11-7-17-42-37(40)41)34(49)46-31(19-24-13-15-26(38)16-14-24)36(51)45-29(33(39)48)20-25-21-52-32-12-6-5-10-27(25)32/h2-6,8-10,12-16,21,28-31H,7,11,17-20H2,1H3,(H2,39,48)(H,43,47)(H,44,50)(H,45,51)(H,46,49)(H4,40,41,42)/t28-,29-,30-,31+/m0/s1
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| InChIKey |
ZHTTYHJAFCQYBD-XHPANXIASA-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