General Information of the Compound
| Compound ID |
CP0396220
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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-naphthalen-2-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 |
C147H224N46O31S2
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| Molecular Weight |
3195.834
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc2ccccc2c1)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/C147H224N46O31S2/c1-81(2)68-105(181-133(215)112(77-195)189-130(212)110(75-87-41-49-89-25-5-7-27-91(89)70-87)186-137(219)116-38-22-66-192(116)139(221)96(152)28-8-12-56-148)126(208)188-113(78-196)134(216)183-106(71-83-42-50-92(197)51-43-83)127(209)178-101(36-20-64-170-146(161)162)124(206)187-111(76-194)132(214)172-82(3)118(200)165-59-15-11-32-104(141(223)224)180-135(217)114-79-225-226-80-115(191-131(213)109(74-86-40-48-88-24-4-6-26-90(88)69-86)182-123(205)98(33-17-61-167-143(155)156)173-119(201)95(151)29-16-60-166-142(153)154)136(218)184-107(72-84-44-52-93(198)53-45-84)128(210)176-99(34-18-62-168-144(157)158)120(202)174-97(30-9-13-57-149)122(204)179-103(31-10-14-58-150)140(222)193-67-23-39-117(193)138(220)185-108(73-85-46-54-94(199)55-47-85)129(211)177-100(35-19-63-169-145(159)160)121(203)175-102(125(207)190-114)37-21-65-171-147(163)164/h4-7,24-27,40-55,69-70,81-82,95-117,194-199H,8-23,28-39,56-68,71-80,148-152H2,1-3H3,(H,165,200)(H,172,214)(H,173,201)(H,174,202)(H,175,203)(H,176,210)(H,177,211)(H,178,209)(H,179,204)(H,180,217)(H,181,215)(H,182,205)(H,183,216)(H,184,218)(H,185,220)(H,186,219)(H,187,206)(H,188,208)(H,189,212)(H,190,207)(H,191,213)(H,223,224)(H4,153,154,166)(H4,155,156,167)(H4,157,158,168)(H4,159,160,169)(H4,161,162,170)(H4,163,164,171)/t82-,95-,96-,97-,98-,99-,100-,101-,102-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m0/s1
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| InChIKey |
JPDRWIFETVDWOH-PMWIVKDASA-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