General Information of the Compound
| Compound ID |
CP0960421
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,60R)-24-(2-amino-2-oxoethyl)-57-(4-carbamimidamidobutyl)-60-carbamoyl-51-(carboxymethyl)-54-(2,3-dihydro-1H-inden-1-ylmethyl)-42-(1H-imidazol-4-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl-[3-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]oxypropanoyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]pentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C154H243N45O45S3
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| Molecular Weight |
3541.109
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCOC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(N)=O)NC(=O)C(CCCCNC(=N)N)NC(=O)[C@H](CC2CCc3ccccc32)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C154H243N45O45S3/c1-88(2)58-99-139(230)174-105(62-95-66-161-84-164-95)150(241)197-43-25-33-111(197)148(239)173-104(65-129(217)218)142(233)169-102(61-94-36-35-93-28-20-21-29-96(93)94)141(232)167-97(30-22-23-41-162-153(157)158)138(229)176-107(135(156)226)81-245-55-38-116(203)194-85-195-87-196(86-194)118(205)40-57-247-83-109(152(243)199-45-27-34-112(199)147(238)172-101(60-90(5)6)144(235)179-134(91(7)8)149(240)175-106(63-113(155)200)151(242)198-44-26-32-110(198)146(237)171-100(59-89(3)4)140(231)177-108(145(236)168-99)82-246-56-39-117(195)204)178-143(234)103(64-128(215)216)170-137(228)98(31-24-42-163-154(159)160)166-136(227)92(9)165-114(201)67-181(11)121(208)70-184(14)122(209)71-182(12)119(206)68-180(10)69-120(207)183(13)72-123(210)185(15)73-124(211)186(16)74-125(212)187(17)75-126(213)188(18)76-127(214)189(19)115(202)37-54-244-133(225)80-193-52-50-191(78-131(221)222)48-46-190(77-130(219)220)47-49-192(51-53-193)79-132(223)224/h20-21,28-29,66,84,88-92,94,97-112,134H,22-27,30-65,67-83,85-87H2,1-19H3,(H2,155,200)(H2,156,226)(H,161,164)(H,165,201)(H,166,227)(H,167,232)(H,168,236)(H,169,233)(H,170,228)(H,171,237)(H,172,238)(H,173,239)(H,174,230)(H,175,240)(H,176,229)(H,177,231)(H,178,234)(H,179,235)(H,215,216)(H,217,218)(H,219,220)(H,221,222)(H,223,224)(H4,157,158,162)(H4,159,160,163)/t92-,94?,97?,98-,99-,100-,101-,102-,103-,104+,105-,106-,107-,108-,109-,110-,111-,112-,134-/m0/s1
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| InChIKey |
GMOZPZHJBAZBOC-LEFQBXCQSA-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