General Information of the Compound
| Compound ID |
CP0911725
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| Compound Name |
(4S,7S,13S,16S,19S,22S,25S,28S,31S)-4-((5S,8S,11S,14S,17S,20S,23S,26S,29S,35S,38S,42S,46S,49S,52S,55S,58S,61S)-20-((1H-indol-3-yl)methyl)-1-amino-49-(3-amino-3-oxopropyl)-8,14-bis(4-aminobutyl)-46-sec-butyl-5-carbamoyl-11,55-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-17,26,35-tris(hydroxymethyl)-58-isopropyl-38,42,52,63-tetramethyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,41,45,48,51,54,57,60-octadecaoxo-6,9,12,15,18,21,24,27,30,33,36,40,44,47,50,53,56,59-octadecaazatetrahexacontan-61-ylcarbamoyl)-31-acetamido-19-(4-aminobutyl)-22-sec-butyl-28-(2-carboxyethyl)-7-(3-guanidinopropyl)-13-(hydroxymethyl)-16-isobutyl-25-isopropyl-6,9,12,15,18,21,24,27,30-nonaoxo-5,8,11,14,17,20,23,26,29-nonaazatetratriacontane-1,34-dioic acid
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| Formula |
C145H251N45O42S
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| Molecular Weight |
3328.943
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| 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](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)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](CO)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)N[C@@H](CCCCN)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/C145H251N45O42S/c1-19-76(11)113(138(228)163-63-78(13)117(207)162-64-79(14)118(208)182-101(68-191)120(210)164-67-107(199)169-97(51-59-233-18)130(220)184-104(71-194)137(227)190-115(81(16)195)142(232)181-100(62-83-65-161-85-35-22-21-34-84(83)85)134(224)185-103(70-193)136(226)174-89(38-25-29-54-148)125(215)173-92(42-33-58-160-145(156)157)126(216)172-88(37-24-28-53-147)124(214)170-86(116(151)206)36-23-27-52-146)188-132(222)94(43-47-105(150)197)171-119(209)80(15)166-122(212)91(41-32-57-159-144(154)155)177-139(229)111(74(7)8)187-135(225)99(61-73(5)6)180-129(219)95(45-49-109(202)203)175-123(213)87(40-31-56-158-143(152)153)168-106(198)66-165-121(211)102(69-192)183-133(223)98(60-72(3)4)179-127(217)90(39-26-30-55-149)178-141(231)114(77(12)20-2)189-140(230)112(75(9)10)186-131(221)96(46-50-110(204)205)176-128(218)93(167-82(17)196)44-48-108(200)201/h21-22,34-35,65,72-81,86-104,111-115,161,191-195H,19-20,23-33,36-64,66-71,146-149H2,1-18H3,(H2,150,197)(H2,151,206)(H,162,207)(H,163,228)(H,164,210)(H,165,211)(H,166,212)(H,167,196)(H,168,198)(H,169,199)(H,170,214)(H,171,209)(H,172,216)(H,173,215)(H,174,226)(H,175,213)(H,176,218)(H,177,229)(H,178,231)(H,179,217)(H,180,219)(H,181,232)(H,182,208)(H,183,223)(H,184,220)(H,185,224)(H,186,221)(H,187,225)(H,188,222)(H,189,230)(H,190,227)(H,200,201)(H,202,203)(H,204,205)(H4,152,153,158)(H4,154,155,159)(H4,156,157,160)/t76-,77-,78-,79-,80-,81+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
DOXCGMUATNXNGM-GJISXZTKSA-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