General Information of the Compound
| Compound ID |
CP0419552
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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-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]-methylamino]-3-phenylpropanoyl]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](Cc1ccccc1)N(C)C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)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/c1-80(2)68-102(178-130(212)109(77-193)185-134(216)114(74-82-26-6-5-7-27-82)188(4)137(219)113-41-25-67-190(113)135(217)93(149)30-10-14-56-145)123(205)184-108(76-192)129(211)180-103(70-83-43-50-89(194)51-44-83)124(206)175-98(38-22-64-167-143(158)159)121(203)183-107(75-191)128(210)169-81(3)115(197)162-59-17-13-34-101(138(220)221)177-131(213)110-78-222-223-79-111(187-127(209)106(73-86-42-49-87-28-8-9-29-88(87)69-86)179-120(202)95(35-19-61-164-140(152)153)170-116(198)92(148)31-18-60-163-139(150)151)132(214)181-104(71-84-45-52-90(195)53-46-84)125(207)173-96(36-20-62-165-141(154)155)117(199)171-94(32-11-15-57-146)119(201)176-100(33-12-16-58-147)136(218)189-66-24-40-112(189)133(215)182-105(72-85-47-54-91(196)55-48-85)126(208)174-97(37-21-63-166-142(156)157)118(200)172-99(122(204)186-110)39-23-65-168-144(160)161/h5-9,26-29,42-55,69,80-81,92-114,191-196H,10-25,30-41,56-68,70-79,145-149H2,1-4H3,(H,162,197)(H,169,210)(H,170,198)(H,171,199)(H,172,200)(H,173,207)(H,174,208)(H,175,206)(H,176,201)(H,177,213)(H,178,212)(H,179,202)(H,180,211)(H,181,214)(H,182,215)(H,183,203)(H,184,205)(H,185,216)(H,186,204)(H,187,209)(H,220,221)(H4,150,151,163)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)/t81-,92-,93-,94-,95-,96-,97-,98-,99-,100+,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-/m0/s1
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| InChIKey |
FSRXXUHUVPOJTO-FAKZYMQDSA-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