General Information of the Compound
| Compound ID |
CP0962477
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| Compound Name |
(3S,6S,10S,14S,17S,20S,23S,26S,29S,32S,35S,41S)-3-((4S,7S,10S,13S,16S,20S,23S,26S,29S)-13-((1H-indol-3-yl)methyl)-33-amino-26-(4-aminobutyl)-4-butyl-29-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-2,5,8,11,14,17,21,24,27-nonaoxo-3,6,9,12,15,18,22,25,28-nonaazatritriacontylcarbamoyl)-41-((S)-2-acetamido-4-methylpentanamido)-17-(3-amino-3-oxopropyl)-29-(4-aminobutyl)-14-sec-butyl-32-(2-carboxyethyl)-23,35-bis(3-guanidinopropyl)-26-isopropyl-6,10,20-trimethyl-5,9,13,16,19,22,25,28,31,34,37,40-dodecaoxo-4,8,12,15,18,21,24,27,30,33,36,39-dodecaazatritetracontane-1,43-dicarboxylic acid
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| Formula |
C121H207N39O35
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| Molecular Weight |
2768.225
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| Canonical SMILES |
CCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C121H207N39O35/c1-14-16-29-74(107(184)157-87(60-162)115(192)160-96(68(12)163)118(195)155-85(52-70-56-136-72-30-18-17-28-71(70)72)114(191)156-86(59-161)104(181)138-55-66(10)99(176)147-79(36-27-50-135-121(131)132)109(186)150-76(32-20-23-46-123)108(185)146-73(97(126)174)31-19-22-45-122)144-89(166)57-140-102(179)80(38-42-91(168)169)148-100(177)65(9)54-137-98(175)64(8)53-139-116(193)95(63(7)15-2)159-112(189)82(37-41-88(125)165)149-101(178)67(11)142-105(182)78(35-26-49-134-120(129)130)154-117(194)94(62(5)6)158-111(188)77(33-21-24-47-124)151-110(187)83(40-44-93(172)173)153-106(183)75(34-25-48-133-119(127)128)145-90(167)58-141-103(180)81(39-43-92(170)171)152-113(190)84(51-61(3)4)143-69(13)164/h17-18,28,30,56,61-68,73-87,94-96,136,161-163H,14-16,19-27,29,31-55,57-60,122-124H2,1-13H3,(H2,125,165)(H2,126,174)(H,137,175)(H,138,181)(H,139,193)(H,140,179)(H,141,180)(H,142,182)(H,143,164)(H,144,166)(H,145,167)(H,146,185)(H,147,176)(H,148,177)(H,149,178)(H,150,186)(H,151,187)(H,152,190)(H,153,183)(H,154,194)(H,155,195)(H,156,191)(H,157,184)(H,158,188)(H,159,189)(H,160,192)(H,168,169)(H,170,171)(H,172,173)(H4,127,128,133)(H4,129,130,134)(H4,131,132,135)/t63-,64-,65-,66-,67-,68+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,94-,95-,96-/m0/s1
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| InChIKey |
GZDDCTJSUHGUJR-XFTHAQBFSA-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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| ChEMBL ID | |||||||||||||||||||
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: PT07606, Relaxin receptor 1
Protein ID: PT05999, Relaxin receptor 1