General Information of the Compound
| Compound ID |
CP0911726
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S,6S,10S,14S,17S,20S,23S,26S,29S,32S,35S,41S,44S,47S,50S,53S,56S,59S)-3-((4S,7S,10S,13S,16S,20S,23S,26S,29S)-13-((1H-indol-3-yl)methyl)-33-amino-26-(4-aminobutyl)-29-carbamoyl-23-(3-guanidinopropyl)-10-((R)-1-hydroxyethyl)-7,16-bis(hydroxymethyl)-20-methyl-4-(2-(methylthio)ethyl)-2,5,8,11,14,17,21,24,27-nonaoxo-3,6,9,12,15,18,22,25,28-nonaazatritriacontylcarbamoyl)-59-acetamido-17-(3-amino-3-oxopropyl)-29,47-bis(4-aminobutyl)-14,50-di-sec-butyl-32,41,56-tris(2-carboxyethyl)-23,35-bis(3-guanidinopropyl)-44-isobutyl-26,53-diisopropyl-6,10,20-trimethyl-5,9,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55,58-octadecaoxo-4,8,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54,57-octadecaazahenhexacontane-1,61-dicarboxylic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C147H251N45O44S
|
||||||||||||||||||
| Molecular Weight |
3384.963
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[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(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)C(=O)NC[C@H](C)C(=O)NC[C@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CCSC)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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C147H251N45O44S/c1-18-76(9)115(140(232)166-65-78(11)119(211)164-66-79(12)121(213)175-94(43-49-108(200)201)123(215)167-70-107(199)172-100(54-62-237-17)133(225)187-104(72-194)139(231)192-117(82(15)195)144(236)185-102(64-84-68-163-86-34-21-20-33-85(84)86)138(230)186-103(71-193)125(217)165-67-80(13)120(212)174-93(41-32-61-162-147(158)159)129(221)177-89(36-23-27-56-149)128(220)173-87(118(153)210)35-22-26-55-148)190-136(228)97(42-48-105(152)197)176-122(214)81(14)169-126(218)92(40-31-60-161-146(156)157)182-141(233)113(74(5)6)188-134(226)91(38-25-29-58-151)178-132(224)98(46-52-111(206)207)180-127(219)88(39-30-59-160-145(154)155)171-106(198)69-168-124(216)95(44-50-109(202)203)179-137(229)101(63-73(3)4)184-130(222)90(37-24-28-57-150)183-143(235)116(77(10)19-2)191-142(234)114(75(7)8)189-135(227)99(47-53-112(208)209)181-131(223)96(170-83(16)196)45-51-110(204)205/h20-21,33-34,68,73-82,87-104,113-117,163,193-195H,18-19,22-32,35-67,69-72,148-151H2,1-17H3,(H2,152,197)(H2,153,210)(H,164,211)(H,165,217)(H,166,232)(H,167,215)(H,168,216)(H,169,218)(H,170,196)(H,171,198)(H,172,199)(H,173,220)(H,174,212)(H,175,213)(H,176,214)(H,177,221)(H,178,224)(H,179,229)(H,180,219)(H,181,223)(H,182,233)(H,183,235)(H,184,222)(H,185,236)(H,186,230)(H,187,225)(H,188,226)(H,189,227)(H,190,228)(H,191,234)(H,192,231)(H,200,201)(H,202,203)(H,204,205)(H,206,207)(H,208,209)(H4,154,155,160)(H4,156,157,161)(H4,158,159,162)/t76-,77-,78-,79-,80-,81-,82+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,113-,114-,115-,116-,117-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SWYGRNWLOHIUCT-YLWSWUGYSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound