General Information of the Compound
| Compound ID |
CP0868438
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| Compound Name |
(S)-2-((S)-2-acetamido-3-(4-hydroxyphenyl)propanamido)-N1-((4S,7S,10S,13S)-10-(2-amino-2-oxoethyl)-1-(1-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)-1H-1,2,3-triazol-4-yl)-4-benzyl-7-(hydroxymethyl)-14-(1H-indol-3-yl)-3,6,9,12-tetraoxo-2,5,8,11-tetraazatetradecan-13-yl)succinamide
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| Structure |
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| Formula |
C66H85N19O15
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| Molecular Weight |
1384.524
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1cn([C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)nn1
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| InChI |
InChI=1S/C66H85N19O15/c1-35(2)24-54(65(100)76-46(14-9-23-72-66(70)71)59(94)77-47(57(69)92)25-38-15-19-42(88)20-16-38)85-33-41(83-84-85)32-74-58(93)48(26-37-10-5-4-6-11-37)78-64(99)53(34-86)82-63(98)52(30-56(68)91)81-61(96)50(28-40-31-73-45-13-8-7-12-44(40)45)79-62(97)51(29-55(67)90)80-60(95)49(75-36(3)87)27-39-17-21-43(89)22-18-39/h4-8,10-13,15-22,31,33,35,46-54,73,86,88-89H,9,14,23-30,32,34H2,1-3H3,(H2,67,90)(H2,68,91)(H2,69,92)(H,74,93)(H,75,87)(H,76,100)(H,77,94)(H,78,99)(H,79,97)(H,80,95)(H,81,96)(H,82,98)(H4,70,71,72)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
IPPHIXDEFHDNNJ-AIZAZPTRSA-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: PT02017, KiSS-1 receptor
Protein ID: PT04406, Neuropeptide FF receptor 1