General Information of the Compound
| Compound ID |
CP0310634
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| Compound Name |
2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,23-hexaoxo-1,4,7,10,13,17-hexazacyclotricos-13-yl]acetamide
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| Structure |
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| Formula |
C46H59N11O7
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| Molecular Weight |
878.048
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| Canonical SMILES |
NC(=O)CN1CCCNC(=O)CCCCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O
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| InChI |
InChI=1S/C46H59N11O7/c47-39(58)29-57-24-12-23-50-40(59)20-9-10-21-41(60)53-36(25-30-13-3-1-4-14-30)43(62)55-37(26-31-15-5-2-6-16-31)44(63)54-35(19-11-22-51-46(48)49)42(61)56-38(45(57)64)27-32-28-52-34-18-8-7-17-33(32)34/h1-8,13-18,28,35-38,52H,9-12,19-27,29H2,(H2,47,58)(H,50,59)(H,53,60)(H,54,63)(H,55,62)(H,56,61)(H4,48,49,51)/t35-,36-,37+,38-/m0/s1
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| InChIKey |
FTHTUSUQUUNCDD-DYLMPHRMSA-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