General Information of the Compound
| Compound ID |
CP0431925
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| Compound Name |
(3R,9S,12S,15S,18S,21S,24R,27S)-15-(aminomethyl)-9,18,21-tribenzyl-12-methyl-24-(sulfanylmethyl)-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontane-2,8,11,14,17,20,23,26-octone
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| Structure |
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| Formula |
C46H57N9O8S
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| Molecular Weight |
896.084
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CS)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C46H57N9O8S/c1-28-39(56)51-34(25-31-17-9-4-10-18-31)45(62)55-22-12-20-38(55)46(63)54-21-11-19-37(54)44(61)53-36(27-64)43(60)50-32(23-29-13-5-2-6-14-29)40(57)49-33(24-30-15-7-3-8-16-30)41(58)52-35(26-47)42(59)48-28/h2-10,13-18,28,32-38,64H,11-12,19-27,47H2,1H3,(H,48,59)(H,49,57)(H,50,60)(H,51,56)(H,52,58)(H,53,61)/t28-,32-,33-,34-,35-,36-,37-,38+/m0/s1
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| InChIKey |
DKTHXDHZNKFNNS-PLUWKHBFSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor