General Information of the Compound
| Compound ID |
CP0427048
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| Compound Name |
2-((6S,9S,12R)-6-((1H-indol-3-yl)methyl)-12,16-dibenzyl-9-(3-guanidinopropyl)-5,8,11,14,17,22-hexaoxo-1,4,7,10,13,16-hexaazacyclodocosan-4-yl)acetamide
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| Structure |
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| Formula |
C45H57N11O7
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| Molecular Weight |
864.021
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| Canonical SMILES |
NC(=O)CN1CCNC(=O)CCCCC(=O)N(Cc2ccccc2)CC(=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/C45H57N11O7/c46-38(57)28-55-23-22-49-39(58)19-9-10-20-41(60)56(27-31-14-5-2-6-15-31)29-40(59)52-36(24-30-12-3-1-4-13-30)43(62)53-35(18-11-21-50-45(47)48)42(61)54-37(44(55)63)25-32-26-51-34-17-8-7-16-33(32)34/h1-8,12-17,26,35-37,51H,9-11,18-25,27-29H2,(H2,46,57)(H,49,58)(H,52,59)(H,53,62)(H,54,61)(H4,47,48,50)/t35-,36+,37-/m0/s1
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| InChIKey |
KJIJKOIUSIULPV-QOEXFKEZSA-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