General Information of the Compound
| Compound ID |
CP0961096
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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,41S,45S,48S,51S,54S,57S,60S)-20-((1H-indol-3-yl)methyl)-1,64-diamino-48-(3-amino-3-oxopropyl)-8,14-bis(4-aminobutyl)-38,45-di-sec-butyl-5-carbamoyl-11,54-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-17,26,35-tris(hydroxymethyl)-57-isopropyl-41,51-dimethyl-29-(2-(methylthio)ethyl)-7,10,13,16,19,22,25,28,31,34,37,40,44,47,50,53,56,59-octadecaoxo-6,9,12,15,18,21,24,27,30,33,36,39,43,46,49,52,55,58-octadecaazatetrahexacontan-60-ylcarbamoyl)-31-acetamido-19-(4-aminobutyl)-22-sec-butyl-13,28-bis(2-carboxyethyl)-7-(3-guanidinopropyl)-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 |
C149H258N46O43S
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| Molecular Weight |
3414.049
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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](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)N[C@H](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)[C@@H](C)CC
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| InChI |
InChI=1S/C149H258N46O43S/c1-18-78(10)116(141(233)167-68-81(13)121(213)192-117(79(11)19-2)145(237)189-104(72-196)124(216)169-71-109(203)173-101(56-65-239-17)133(225)187-106(74-198)140(232)195-119(83(15)199)146(238)186-103(67-85-69-166-87-37-22-21-36-86(85)87)138(230)188-105(73-197)139(231)179-91(40-25-30-59-152)128(220)178-95(45-35-64-165-149(161)162)129(221)176-90(39-24-29-58-151)127(219)174-88(120(156)212)38-23-28-57-150)193-136(228)98(46-51-107(155)201)175-122(214)82(14)170-125(217)94(44-34-63-164-148(159)160)183-142(234)114(76(6)7)190-134(226)93(42-27-32-61-154)177-132(224)99(49-54-112(208)209)181-126(218)89(43-33-62-163-147(157)158)172-108(202)70-168-123(215)96(47-52-110(204)205)180-137(229)102(66-75(4)5)185-130(222)92(41-26-31-60-153)184-144(236)118(80(12)20-3)194-143(235)115(77(8)9)191-135(227)100(50-55-113(210)211)182-131(223)97(171-84(16)200)48-53-111(206)207/h21-22,36-37,69,75-83,88-106,114-119,166,196-199H,18-20,23-35,38-68,70-74,150-154H2,1-17H3,(H2,155,201)(H2,156,212)(H,167,233)(H,168,215)(H,169,216)(H,170,217)(H,171,200)(H,172,202)(H,173,203)(H,174,219)(H,175,214)(H,176,221)(H,177,224)(H,178,220)(H,179,231)(H,180,229)(H,181,218)(H,182,223)(H,183,234)(H,184,236)(H,185,222)(H,186,238)(H,187,225)(H,188,230)(H,189,237)(H,190,226)(H,191,227)(H,192,213)(H,193,228)(H,194,235)(H,195,232)(H,204,205)(H,206,207)(H,208,209)(H,210,211)(H4,157,158,163)(H4,159,160,164)(H4,161,162,165)/t78-,79-,80-,81-,82-,83+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,114-,115-,116-,117-,118-,119-/m0/s1
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| InChIKey |
QWFNZELIDPJFKC-HKPRUFMOSA-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