General Information of the Compound
| Compound ID |
CP0090442
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| Compound Name |
2-[(8S,11S,14R,17S)-14,17-dibenzyl-11-[3-(diaminomethylideneamino)propyl]-8-(1H-indol-3-ylmethyl)-2,7,10,13,16,19-hexaoxo-3,6,9,12,15,18-hexazabicyclo[18.4.0]tetracosa-1(24),20,22-trien-6-yl]acetamide
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| Structure |
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| Formula |
C47H53N11O7
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| Molecular Weight |
884.011
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| Canonical SMILES |
NC(=O)CN1CCNC(=O)c2ccccc2C(=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/C47H53N11O7/c48-40(59)28-58-23-22-51-41(60)33-17-7-8-18-34(33)42(61)55-37(24-29-12-3-1-4-13-29)45(64)56-38(25-30-14-5-2-6-15-30)44(63)54-36(20-11-21-52-47(49)50)43(62)57-39(46(58)65)26-31-27-53-35-19-10-9-16-32(31)35/h1-10,12-19,27,36-39,53H,11,20-26,28H2,(H2,48,59)(H,51,60)(H,54,63)(H,55,61)(H,56,64)(H,57,62)(H4,49,50,52)/t36-,37-,38+,39-/m0/s1
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| InChIKey |
WUPNBGOBZWSAPY-RUPCYPOASA-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