General Information of the Compound
| Compound ID |
CP0968856
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-oxo-pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-propanoyl]amino]-4-methylsulfanyl-butanoyl]amino]-5-[[(1S,2R)-1-[[(1S)-1-[[(1S,2R)-1-[(2S)-2-[[(1S)-2-[[(3S,6R,21R,24S,27S,30S,33S,36S)-21-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-24-[(1R)-1-hydroxyethyl]-27-[(4-hydroxyphenyl)methyl]-30-(1H-indol-3-ylmethyl)-33-methyl-2,5,10,17,23,26,29,32,35-nonaoxo-8,19-dithia-1,4,11,16,22,25,28,31,34-nonazabicyclo[34.3.0]nonatriacontan-6-yl]amino]-1-(carboxymethyl)-2-oxo-ethyl]carbamoyl]pyrrolidine-1-carbonyl]-2-hydroxy-propyl]carbamoyl]-4-guanidino-butyl]carbamoyl]-2-hydroxy-propyl]amino]-5-oxo-pentanoic acid
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| Formula |
C162H250N56O45S3
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| Molecular Weight |
3798.33
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
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| InChI |
InChI=1S/C162H250N56O45S3/c1-11-80(4)125(152(258)200-102(35-23-54-185-162(175)176)155(261)216-55-25-38-115(216)150(256)212-124(79(2)3)151(257)188-69-118(227)193-96(32-20-51-182-159(169)170)135(241)201-103(129(166)235)59-86-27-13-12-14-28-86)211-119(228)70-187-133(239)95(31-19-50-181-158(167)168)195-146(252)112-74-266-76-121(230)180-49-18-17-48-179-120(229)75-265-73-111(147(253)207-109(64-117(165)226)156(262)217-56-24-36-113(217)148(254)192-82(6)131(237)202-105(61-88-66-186-94-30-16-15-29-92(88)94)140(246)204-104(60-87-39-41-91(224)42-40-87)144(250)214-127(84(8)222)154(260)210-112)209-143(249)108(65-123(233)234)206-149(255)114-37-26-57-218(114)157(263)128(85(9)223)215-138(244)98(34-22-53-184-161(173)174)199-153(259)126(83(7)221)213-139(245)100(44-46-122(231)232)196-137(243)101(47-58-264-10)198-145(251)110(72-220)208-142(248)107(63-90-68-178-78-190-90)205-136(242)99(43-45-116(164)225)197-141(247)106(62-89-67-177-77-189-89)203-130(236)81(5)191-134(240)97(33-21-52-183-160(171)172)194-132(238)93(163)71-219/h12-16,27-30,39-42,66-68,77-85,93,95-115,124-128,186,219-224H,11,17-26,31-38,43-65,69-76,163H2,1-10H3,(H2,164,225)(H2,165,226)(H2,166,235)(H,177,189)(H,178,190)(H,179,229)(H,180,230)(H,187,239)(H,188,257)(H,191,240)(H,192,254)(H,193,227)(H,194,238)(H,195,252)(H,196,243)(H,197,247)(H,198,251)(H,199,259)(H,200,258)(H,201,241)(H,202,237)(H,203,236)(H,204,246)(H,205,242)(H,206,255)(H,207,253)(H,208,248)(H,209,249)(H,210,260)(H,211,228)(H,212,256)(H,213,245)(H,214,250)(H,215,244)(H,231,232)(H,233,234)(H4,167,168,181)(H4,169,170,182)(H4,171,172,183)(H4,173,174,184)(H4,175,176,185)/t80-,81-,82-,83+,84+,85+,93-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,124-,125-,126-,127-,128-/m0/s1
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| InChIKey |
FHPOQSALIAFCDC-YUWFRNNPSA-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