General Information of the Compound
| Compound ID |
CP0385159
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| Compound Name |
(2S)-6-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-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]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 |
C146H226N46O31S2
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| Molecular Weight |
3185.839
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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(cc1)C(=O)c1ccccc1)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/C146H226N46O31S2/c1-80(2)69-103(180-132(214)110(77-195)187-137(219)115(81(3)4)190-136(218)114-42-25-67-191(114)138(220)94(151)31-11-15-57-147)125(207)186-109(76-194)131(213)182-104(71-83-43-51-89(52-44-83)116(198)88-28-7-6-8-29-88)126(208)177-99(39-23-65-169-145(160)161)123(205)185-108(75-193)130(212)171-82(5)117(199)164-60-18-14-35-102(140(222)223)179-133(215)111-78-224-225-79-112(189-129(211)107(74-86-45-50-87-27-9-10-30-90(87)70-86)181-122(204)96(36-20-62-166-142(154)155)172-118(200)93(150)32-19-61-165-141(152)153)134(216)183-105(72-84-46-53-91(196)54-47-84)127(209)175-97(37-21-63-167-143(156)157)119(201)173-95(33-12-16-58-148)121(203)178-101(34-13-17-59-149)139(221)192-68-26-41-113(192)135(217)184-106(73-85-48-55-92(197)56-49-85)128(210)176-98(38-22-64-168-144(158)159)120(202)174-100(124(206)188-111)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,80-82,93-115,193-197H,11-26,31-42,57-69,71-79,147-151H2,1-5H3,(H,164,199)(H,171,212)(H,172,200)(H,173,201)(H,174,202)(H,175,209)(H,176,210)(H,177,208)(H,178,203)(H,179,215)(H,180,214)(H,181,204)(H,182,213)(H,183,216)(H,184,217)(H,185,205)(H,186,207)(H,187,219)(H,188,206)(H,189,211)(H,190,218)(H,222,223)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t82-,93-,94-,95-,96-,97-,98-,99-,100-,101+,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
KXNQBQFEYJSJJO-SAMKPQGKSA-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