General Information of the Compound
| Compound ID |
CP0477927
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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]amino]propanoyl]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 |
C137H218N46O31S2
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| Molecular Weight |
3069.676
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=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/C137H218N46O31S2/c1-74(2)63-96(172-123(205)102(70-185)177-109(191)76(4)163-127(209)106-35-21-61-182(106)129(211)87(142)25-7-11-51-138)117(199)179-103(71-186)124(206)174-97(65-77-38-45-83(187)46-39-77)118(200)169-92(33-19-59-160-136(151)152)115(197)178-101(69-184)122(204)162-75(3)108(190)155-54-14-10-29-95(131(213)214)171-125(207)104-72-215-216-73-105(181-121(203)100(68-80-37-44-81-23-5-6-24-82(81)64-80)173-114(196)89(30-16-56-157-133(145)146)164-110(192)86(141)26-15-55-156-132(143)144)126(208)175-98(66-78-40-47-84(188)48-41-78)119(201)167-90(31-17-57-158-134(147)148)111(193)165-88(27-8-12-52-139)113(195)170-94(28-9-13-53-140)130(212)183-62-22-36-107(183)128(210)176-99(67-79-42-49-85(189)50-43-79)120(202)168-91(32-18-58-159-135(149)150)112(194)166-93(116(198)180-104)34-20-60-161-137(153)154/h5-6,23-24,37-50,64,74-76,86-107,184-189H,7-22,25-36,51-63,65-73,138-142H2,1-4H3,(H,155,190)(H,162,204)(H,163,209)(H,164,192)(H,165,193)(H,166,194)(H,167,201)(H,168,202)(H,169,200)(H,170,195)(H,171,207)(H,172,205)(H,173,196)(H,174,206)(H,175,208)(H,176,210)(H,177,191)(H,178,197)(H,179,199)(H,180,198)(H,181,203)(H,213,214)(H4,143,144,156)(H4,145,146,157)(H4,147,148,158)(H4,149,150,159)(H4,151,152,160)(H4,153,154,161)/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 |
PGKNQTLFVUCWOF-KIXWGVOCSA-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