General Information of the Compound
| Compound ID |
CP0385114
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| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-9,23,26-tris(3-carbamimidamidopropyl)-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2,6-diaminohexanoyl]amino]-1,3-dihydroindene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C144H224N46O31S2
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| Molecular Weight |
3159.801
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)C1(Cc2ccccc2C1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)NCCCC[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C144H224N46O31S2/c1-78(2)65-102(178-130(213)109(75-193)185-134(217)113(79(3)4)188-137(221)144(71-87-27-8-9-28-88(87)72-144)189-116(199)93(149)29-10-14-54-145)123(206)184-108(74-192)129(212)180-103(67-81-41-48-89(194)49-42-81)124(207)175-98(37-22-62-167-142(158)159)121(204)183-107(73-191)128(211)169-80(5)114(197)162-57-17-13-33-101(136(219)220)177-131(214)110-76-222-223-77-111(187-127(210)106(70-84-40-47-85-25-6-7-26-86(85)66-84)179-120(203)95(34-19-59-164-139(152)153)170-115(198)92(148)30-18-58-163-138(150)151)132(215)181-104(68-82-43-50-90(195)51-44-82)125(208)173-96(35-20-60-165-140(154)155)117(200)171-94(31-11-15-55-146)119(202)176-100(32-12-16-56-147)135(218)190-64-24-39-112(190)133(216)182-105(69-83-45-52-91(196)53-46-83)126(209)174-97(36-21-61-166-141(156)157)118(201)172-99(122(205)186-110)38-23-63-168-143(160)161/h6-9,25-28,40-53,66,78-80,92-113,191-196H,10-24,29-39,54-65,67-77,145-149H2,1-5H3,(H,162,197)(H,169,211)(H,170,198)(H,171,200)(H,172,201)(H,173,208)(H,174,209)(H,175,207)(H,176,202)(H,177,214)(H,178,213)(H,179,203)(H,180,212)(H,181,215)(H,182,216)(H,183,204)(H,184,206)(H,185,217)(H,186,205)(H,187,210)(H,188,221)(H,189,199)(H,219,220)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t80-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-/m0/s1
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| InChIKey |
KQIUZWYUIZXQFD-MGVAMXKGSA-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