General Information of the Compound
| Compound ID |
CP0387738
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-[[1-[2-[[2-[(2S)-2-[[2-[[7-[[2-[[(2S)-1-[2-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-[[2-[[2-[[(2S)-1-[2-[[2-[4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-(pent-4-ynoylamino)hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]triazol-1-yl]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]amino]-4-[(3-amino-3-oxopropyl)carbamoyl]heptyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-2-oxoethyl]triazol-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C184H244N48O42
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| Molecular Weight |
3800.27
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| Canonical SMILES |
CCCC[C@H](N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cn(CC(=O)NCC(=O)N2CCC[C@H]2C(=O)NCC(=O)NCCCC(CCCNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)(NC(=O)CNC(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)Cn2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCCNC(=O)CCC#C)NC(C)=O)nn2)C(=O)NCCC(N)=O)nn1
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| InChI |
InChI=1S/C184H244N48O42/c1-13-19-66-139(224(10)180(271)136(90-118-96-192-124-60-37-34-57-121(118)124)211-165(256)127(202-112(7)233)63-40-43-78-186-149(237)72-22-16-4)177(268)208-133(93-162(250)251)168(259)205-130(87-115-51-28-25-29-52-115)171(262)214-146-106-227(221-218-146)109-156(244)196-103-159(247)230-84-46-69-142(230)174(265)199-99-152(240)189-81-49-76-184(183(274)191-83-75-145(185)236,77-50-82-190-153(241)100-200-175(266)143-70-47-85-231(143)160(248)104-197-157(245)110-228-107-147(219-222-228)215-172(263)131(88-116-53-30-26-31-54-116)206-169(260)134(94-163(252)253)209-178(269)140(67-20-14-2)225(11)181(272)137(91-119-97-193-125-61-38-35-58-122(119)125)212-166(257)128(203-113(8)234)64-41-44-79-187-150(238)73-23-17-5)217-155(243)102-195-154(242)101-201-176(267)144-71-48-86-232(144)161(249)105-198-158(246)111-229-108-148(220-223-229)216-173(264)132(89-117-55-32-27-33-56-117)207-170(261)135(95-164(254)255)210-179(270)141(68-21-15-3)226(12)182(273)138(92-120-98-194-126-62-39-36-59-123(120)126)213-167(258)129(204-114(9)235)65-42-45-80-188-151(239)74-24-18-6/h4-6,25-39,51-62,96-98,106-108,127-144,192-194H,13-15,19-24,40-50,63-95,99-105,109-111H2,1-3,7-12H3,(H2,185,236)(H,186,237)(H,187,238)(H,188,239)(H,189,240)(H,190,241)(H,191,274)(H,195,242)(H,196,244)(H,197,245)(H,198,246)(H,199,265)(H,200,266)(H,201,267)(H,202,233)(H,203,234)(H,204,235)(H,205,259)(H,206,260)(H,207,261)(H,208,268)(H,209,269)(H,210,270)(H,211,256)(H,212,257)(H,213,258)(H,214,262)(H,215,263)(H,216,264)(H,217,243)(H,250,251)(H,252,253)(H,254,255)/t127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-/m0/s1
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| InChIKey |
XPNHJTHUQUKUAD-PMNKOFDKSA-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