General Information of the Compound
| Compound ID |
CP0569579
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| Compound Name |
5-[2-[2-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-[2-[2-[[(5S)-5-[[2-[[(3S,6S,9S,12S,15R,23R,26S)-15-[(2-aminoacetyl)amino]-6-(3-amino-3-oxopropyl)-9-(3-carbamimidamidopropyl)-12-[(1R)-1-hydroxyethyl]-3-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,19,25-heptaoxo-17,21-dithia-1,4,7,10,13,24-hexazabicyclo[24.3.0]nonacosane-23-carbonyl]amino]acetyl]amino]-6-[(2-amino-2-oxoethyl)amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-6-(hexadecanoylamino)-1-oxohexan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylcarbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
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| Structure |
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| Formula |
C143H199N27O45S2
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| Molecular Weight |
3080.443
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(O)=O)NC(=O)COCCOCCNC(=O)c1ccc(c(c1)C(O)=O)-c1c2ccc(O)cc2oc2cc(=O)ccc12)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(O)=O)C(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)CSC[C@H](NC(=O)CN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C143H199N27O45S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-115(180)149-55-18-17-23-98(159-133(200)103(48-53-122(189)190)163-137(204)106(68-84-29-36-88(173)37-30-84)165-132(199)101(47-52-121(187)188)157-119(184)77-214-66-64-211-61-58-151-126(193)86-33-42-93(96(70-86)142(209)210)124-94-43-40-90(175)71-111(94)215-112-72-91(176)41-44-95(112)124)130(197)162-104(49-54-123(191)192)134(201)166-105(67-83-27-34-87(172)35-28-83)136(203)160-100(46-51-120(185)186)127(194)152-59-62-212-63-65-213-76-118(183)150-56-19-16-22-97(128(195)154-74-114(146)179)156-117(182)75-155-129(196)108-80-216-78-92(177)79-217-81-109(158-116(181)73-144)138(205)169-125(82(2)171)140(207)164-99(24-20-57-153-143(147)148)131(198)161-102(45-50-113(145)178)135(202)167-107(69-85-31-38-89(174)39-32-85)141(208)170-60-21-25-110(170)139(206)168-108/h27-44,70-72,82,97-110,125,171-175H,3-26,45-69,73-81,144H2,1-2H3,(H2,145,178)(H2,146,179)(H,149,180)(H,150,183)(H,151,193)(H,152,194)(H,154,195)(H,155,196)(H,156,182)(H,157,184)(H,158,181)(H,159,200)(H,160,203)(H,161,198)(H,162,197)(H,163,204)(H,164,207)(H,165,199)(H,166,201)(H,167,202)(H,168,206)(H,169,205)(H,185,186)(H,187,188)(H,189,190)(H,191,192)(H,209,210)(H4,147,148,153)/t82-,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,125+/m1/s1
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| InChIKey |
FYWPIBWNEIANCT-BZHUYTBPSA-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
Protein ID: PT07719, Kallikrein 1-related peptidase b5
Protein ID: PT02568, Kallikrein-5
Protein ID: PT03629, Kallikrein-7