General Information of the Compound
| Compound ID |
CP0423289
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| Compound Name |
(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-9,18,21-tribenzyl-24-(1H-imidazol-5-ylmethyl)-12-methyl-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 |
C49H59N11O8
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| Molecular Weight |
930.08
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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](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C49H59N11O8/c1-30-42(61)57-38(25-33-17-9-4-10-18-33)48(67)60-22-12-20-41(60)49(68)59-21-11-19-40(59)47(66)56-37(26-34-28-51-29-52-34)45(64)55-35(23-31-13-5-2-6-14-31)43(62)54-36(24-32-15-7-3-8-16-32)44(63)58-39(27-50)46(65)53-30/h2-10,13-18,28-30,35-41H,11-12,19-27,50H2,1H3,(H,51,52)(H,53,65)(H,54,62)(H,55,64)(H,56,66)(H,57,61)(H,58,63)/t30-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
XIDWPEYKZWKFNR-HPMMOBRVSA-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