General Information of the Compound
| Compound ID |
CP0461370
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| Compound Name |
(2R)-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]-9,26-bis(3-carbamimidamidopropyl)-23-[3-(carbamoylamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-6-[[(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]hexanoic acid
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| Structure |
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| Formula |
C128H200N38O28S2
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| Molecular Weight |
2783.38
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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)NCCCC[C@@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCN=C(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](CCCN=C(N)N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)C1)C(O)=O
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| InChI |
InChI=1S/C128H200N38O28S2/c1-71(2)60-92(156-116(185)98(68-168)162-120(189)103(72(3)4)164-119(188)101-34-20-58-165(101)121(190)84(133)24-7-11-49-129)111(180)161-97(67-167)115(184)157-93(62-73-36-43-80(169)44-37-73)106(175)143-52-14-10-28-91(123(192)193)155-104(173)79-66-102(172)85(29-16-57-148-128(142)194)149-107(176)88(31-18-55-146-126(138)139)152-113(182)95(64-75-40-47-82(171)48-41-75)160-118(187)100-33-21-59-166(100)122(191)90(27-9-13-51-131)154-109(178)86(26-8-12-50-130)151-108(177)89(32-19-56-147-127(140)141)153-112(181)94(63-74-38-45-81(170)46-39-74)159-117(186)99(70-196-195-69-79)163-114(183)96(65-76-35-42-77-22-5-6-23-78(77)61-76)158-110(179)87(30-17-54-145-125(136)137)150-105(174)83(132)25-15-53-144-124(134)135/h5-6,22-23,35-48,61,71-72,79,83-101,103,167-171H,7-21,24-34,49-60,62-70,129-133H2,1-4H3,(H,143,175)(H,149,176)(H,150,174)(H,151,177)(H,152,182)(H,153,181)(H,154,178)(H,155,173)(H,156,185)(H,157,184)(H,158,179)(H,159,186)(H,160,187)(H,161,180)(H,162,189)(H,163,183)(H,164,188)(H,192,193)(H4,134,135,144)(H4,136,137,145)(H4,138,139,146)(H4,140,141,147)(H3,142,148,194)/t79-,83-,84-,85-,86-,87-,88-,89-,90+,91+,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,103-/m0/s1
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| InChIKey |
SCICXQGMYAOHBI-YZMPCICVSA-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