General Information of the Compound
| Compound ID |
CP0444827
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| Compound Name |
(2R,5S,8S,11S,19S)-19-[(2S)-2-aminohexanamido]-5-(3-carbamimidamidopropyl)-2-[(4-chlorophenyl)methyl]-8-(1H-indol-3-ylmethyl)-3,6,9,17,20,31-hexaoxo-1,4,7,10,16,21-hexaazatricyclo[20.8.1.0^{24,29}]hentriaconta-24(29),25,27-triene-11-carboxamide
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| Structure |
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| Formula |
C52H68ClN13O8
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| Molecular Weight |
1038.652
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)N2Cc3ccccc3CC(NC1=O)C2=O)C(N)=O
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| InChI |
InChI=1S/C52H68ClN13O8/c1-2-3-14-36(54)46(69)63-41-27-44(67)58-22-9-8-16-38(45(55)68)61-48(71)40(26-33-28-60-37-15-7-6-13-35(33)37)64-47(70)39(17-10-23-59-52(56)57)62-50(73)43(24-30-18-20-34(53)21-19-30)66-29-32-12-5-4-11-31(32)25-42(51(66)74)65-49(41)72/h4-7,11-13,15,18-21,28,36,38-43,60H,2-3,8-10,14,16-17,22-27,29,54H2,1H3,(H2,55,68)(H,58,67)(H,61,71)(H,62,73)(H,63,69)(H,64,70)(H,65,72)(H4,56,57,59)/t36-,38-,39-,40-,41-,42?,43+/m0/s1
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| InChIKey |
SHVFCFMJFUMOGL-FUHNRYBUSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor