General Information of the Compound
| Compound ID |
CP0477934
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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]-3-pyren-4-ylpropanoyl]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 |
C153H226N46O31S2
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| Molecular Weight |
3269.916
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cc2cccc3ccc4cccc1c4c23)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/C153H226N46O31S2/c1-83(2)70-109(187-139(221)116(79-201)195-137(219)114(192-143(225)120-40-22-68-198(120)145(227)100(158)30-6-10-58-154)77-94-76-93-28-14-26-90-50-51-91-27-15-29-98(94)123(91)122(90)93)132(214)194-117(80-202)140(222)189-110(72-85-43-52-95(203)53-44-85)133(215)184-105(38-20-66-176-152(167)168)130(212)193-115(78-200)138(220)178-84(3)124(206)171-61-13-9-34-108(147(229)230)186-141(223)118-81-231-232-82-119(197-136(218)113(75-88-42-49-89-24-4-5-25-92(89)71-88)188-129(211)102(35-17-63-173-149(161)162)179-125(207)99(157)31-16-62-172-148(159)160)142(224)190-111(73-86-45-54-96(204)55-46-86)134(216)182-103(36-18-64-174-150(163)164)126(208)180-101(32-7-11-59-155)128(210)185-107(33-8-12-60-156)146(228)199-69-23-41-121(199)144(226)191-112(74-87-47-56-97(205)57-48-87)135(217)183-104(37-19-65-175-151(165)166)127(209)181-106(131(213)196-118)39-21-67-177-153(169)170/h4-5,14-15,24-29,42-57,71,76,83-84,99-121,200-205H,6-13,16-23,30-41,58-70,72-75,77-82,154-158H2,1-3H3,(H,171,206)(H,178,220)(H,179,207)(H,180,208)(H,181,209)(H,182,216)(H,183,217)(H,184,215)(H,185,210)(H,186,223)(H,187,221)(H,188,211)(H,189,222)(H,190,224)(H,191,226)(H,192,225)(H,193,212)(H,194,214)(H,195,219)(H,196,213)(H,197,218)(H,229,230)(H4,159,160,172)(H4,161,162,173)(H4,163,164,174)(H4,165,166,175)(H4,167,168,176)(H4,169,170,177)/t84-,99-,100-,101-,102-,103-,104-,105-,106-,107+,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,120-,121-/m0/s1
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| InChIKey |
XFDFQKSAVVZKRK-FURIBFRVSA-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