General Information of the Compound
| Compound ID |
CP0396239
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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-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]hexanoic acid
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| Structure |
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| Formula |
C146H228N46O31S2
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| Molecular Weight |
3187.855
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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(OCc2ccccc2)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/C146H228N46O31S2/c1-81(2)69-104(180-132(213)111(77-195)187-137(218)116(82(3)4)190-136(217)115-42-25-67-191(115)138(219)95(151)31-11-15-57-147)125(206)186-110(76-194)131(212)182-105(73-86-48-55-93(56-49-86)223-78-87-27-7-6-8-28-87)126(207)177-100(39-23-65-169-145(160)161)123(204)185-109(75-193)130(211)171-83(5)117(198)164-60-18-14-35-103(140(221)222)179-133(214)112-79-224-225-80-113(189-129(210)108(74-88-43-50-89-29-9-10-30-90(89)70-88)181-122(203)97(36-20-62-166-142(154)155)172-118(199)94(150)32-19-61-165-141(152)153)134(215)183-106(71-84-44-51-91(196)52-45-84)127(208)175-98(37-21-63-167-143(156)157)119(200)173-96(33-12-16-58-148)121(202)178-102(34-13-17-59-149)139(220)192-68-26-41-114(192)135(216)184-107(72-85-46-53-92(197)54-47-85)128(209)176-99(38-22-64-168-144(158)159)120(201)174-101(124(205)188-112)40-24-66-170-146(162)163/h6-10,27-30,43-56,70,81-83,94-116,193-197H,11-26,31-42,57-69,71-80,147-151H2,1-5H3,(H,164,198)(H,171,211)(H,172,199)(H,173,200)(H,174,201)(H,175,208)(H,176,209)(H,177,207)(H,178,202)(H,179,214)(H,180,213)(H,181,203)(H,182,212)(H,183,215)(H,184,216)(H,185,204)(H,186,206)(H,187,218)(H,188,205)(H,189,210)(H,190,217)(H,221,222)(H4,152,153,165)(H4,154,155,166)(H4,156,157,167)(H4,158,159,168)(H4,160,161,169)(H4,162,163,170)/t83-,94-,95-,96-,97-,98-,99-,100-,101-,102+,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-/m0/s1
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| InChIKey |
PCQZEGOCTBASAK-YTQAEOJRSA-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