General Information of the Compound
| Compound ID |
CP0907777
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| Compound Name |
2-((2S,5S,8S,11R,14R)-14-amino-2-benzyl-8-((R)-1-hydroxyethyl)-5-(hydroxymethyl)-15-(4-hydroxyphenyl)-4,7,10,13-tetraoxo-11-(pyridin-4-ylmethyl)-3,6,9,12-tetraazapentadecane)-N-((S)-1-((S)-1-((S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-ylamino)-5-(3-methylguanidino)-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)hydrazinecarboxamide
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| Structure |
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| Formula |
C58H78N16O12
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| Molecular Weight |
1191.362
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](Cc1ccncc1)NC(=O)[C@H](N)Cc1ccc(O)cc1)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
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| InChI |
InChI=1S/C58H78N16O12/c1-32(2)25-44(52(81)66-42(15-10-22-64-57(61)62-4)51(80)67-43(49(60)78)29-37-30-65-41-14-9-8-13-39(37)41)71-58(86)74-73-55(84)46(27-34-11-6-5-7-12-34)69-54(83)47(31-75)70-56(85)48(33(3)76)72-53(82)45(28-36-20-23-63-24-21-36)68-50(79)40(59)26-35-16-18-38(77)19-17-35/h5-9,11-14,16-21,23-24,30,32-33,40,42-48,65,75-77H,10,15,22,25-29,31,59H2,1-4H3,(H2,60,78)(H,66,81)(H,67,80)(H,68,79)(H,69,83)(H,70,85)(H,72,82)(H,73,84)(H3,61,62,64)(H2,71,74,86)/t33-,40-,42+,43+,44+,45-,46+,47+,48+/m1/s1
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| InChIKey |
GQKVQVMOAYKSFZ-CBYTXAHFSA-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: PT03721, KiSS-1 receptor