General Information of the Compound
| Compound ID |
CP0428090
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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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2,6-diaminohexanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C136H215N43O31S2
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| Molecular Weight |
3012.62
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=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](C)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/C136H215N43O31S2/c1-73(2)62-95(167-123(201)102(70-182)174-128(206)107(74(3)4)177-127(205)106-36-22-60-178(106)129(207)87(141)26-9-13-51-137)117(195)173-101(69-181)122(200)169-96(64-77-38-45-83(183)46-39-77)116(194)159-76(6)109(187)172-100(68-180)121(199)158-75(5)108(186)152-54-16-12-30-94(131(209)210)166-124(202)103-71-211-212-72-104(176-120(198)99(67-80-37-44-81-24-7-8-25-82(81)63-80)168-114(192)89(31-18-56-154-133(144)145)160-110(188)86(140)27-17-55-153-132(142)143)125(203)170-97(65-78-40-47-84(184)48-41-78)118(196)163-90(32-19-57-155-134(146)147)111(189)161-88(28-10-14-52-138)113(191)165-93(29-11-15-53-139)130(208)179-61-23-35-105(179)126(204)171-98(66-79-42-49-85(185)50-43-79)119(197)164-91(33-20-58-156-135(148)149)112(190)162-92(115(193)175-103)34-21-59-157-136(150)151/h7-8,24-25,37-50,63,73-76,86-107,180-185H,9-23,26-36,51-62,64-72,137-141H2,1-6H3,(H,152,186)(H,158,199)(H,159,194)(H,160,188)(H,161,189)(H,162,190)(H,163,196)(H,164,197)(H,165,191)(H,166,202)(H,167,201)(H,168,192)(H,169,200)(H,170,203)(H,171,204)(H,172,187)(H,173,195)(H,174,206)(H,175,193)(H,176,198)(H,177,205)(H,209,210)(H4,142,143,153)(H4,144,145,154)(H4,146,147,155)(H4,148,149,156)(H4,150,151,157)/t75-,76-,86-,87-,88-,89-,90-,91-,92-,93+,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-/m0/s1
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| InChIKey |
CLDLWMQUYGCIBE-JFYDPXMHSA-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