General Information of the Compound
| Compound ID |
CP0385154
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| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-anthracen-2-yl-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]-5-carbamimidamidopentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-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]hexanoic acid
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| Structure |
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| Formula |
C151H226N46O31S2
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| Molecular Weight |
3245.894
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2cc3ccccc3cc2c1)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/C151H226N46O31S2/c1-83(2)68-109(185-137(219)116(79-199)193-134(216)114(75-89-41-49-94-76-92-26-6-7-27-93(92)77-95(94)70-89)190-141(223)120-38-22-66-196(120)143(225)100(156)28-8-12-56-152)130(212)192-117(80-200)138(220)187-110(71-85-42-50-96(201)51-43-85)131(213)182-105(36-20-64-174-150(165)166)128(210)191-115(78-198)136(218)176-84(3)122(204)169-59-15-11-32-108(145(227)228)184-139(221)118-81-229-230-82-119(195-135(217)113(74-88-40-48-90-24-4-5-25-91(90)69-88)186-127(209)102(33-17-61-171-147(159)160)177-123(205)99(155)29-16-60-170-146(157)158)140(222)188-111(72-86-44-52-97(202)53-45-86)132(214)180-103(34-18-62-172-148(161)162)124(206)178-101(30-9-13-57-153)126(208)183-107(31-10-14-58-154)144(226)197-67-23-39-121(197)142(224)189-112(73-87-46-54-98(203)55-47-87)133(215)181-104(35-19-63-173-149(163)164)125(207)179-106(129(211)194-118)37-21-65-175-151(167)168/h4-7,24-27,40-55,69-70,76-77,83-84,99-121,198-203H,8-23,28-39,56-68,71-75,78-82,152-156H2,1-3H3,(H,169,204)(H,176,218)(H,177,205)(H,178,206)(H,179,207)(H,180,214)(H,181,215)(H,182,213)(H,183,208)(H,184,221)(H,185,219)(H,186,209)(H,187,220)(H,188,222)(H,189,224)(H,190,223)(H,191,210)(H,192,212)(H,193,216)(H,194,211)(H,195,217)(H,227,228)(H4,157,158,170)(H4,159,160,171)(H4,161,162,172)(H4,163,164,173)(H4,165,166,174)(H4,167,168,175)/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 |
XNXGVVMLNRKLGT-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