General Information of the Compound
| Compound ID |
CP0823212
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[4-[2-[[2-[2-[2-[4-[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-[[(2S)-1-[[1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-oxopropyl]phenoxy]ethylamino]-2-oxoethoxy]acetyl]amino]ethoxy]phenyl]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]pentanediamide
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| Structure |
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| Formula |
C150H196N38O41S2
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| Molecular Weight |
3251.577
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| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCNC(=O)COCC(=O)NCCOc3ccc(C[C@H](NC(=O)[C@@H]4CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc5c[nH]c6ccccc56)C(=O)N[C@@H](CCC(N)=O)C(=O)N4)C(=O)N[C@@H](Cc4ccc5ccccc5c4)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc3)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C150H196N38O41S2/c1-75(189)125-145(223)179-107(63-87-67-163-93-23-15-13-21-91(87)93)139(217)171-95(37-43-113(151)193)129(207)181-111(73-230-55-49-101(167-77(3)191)133(211)169-97(135(213)185-125)39-45-115(153)195)141(219)173-103(137(215)175-105(61-81-25-31-83-17-9-11-19-85(83)57-81)143(221)187-149(5,6)147(225)183-99(41-47-117(155)197)131(209)177-109(65-119(157)199)127(205)165-69-121(159)201)59-79-27-33-89(34-28-79)228-53-51-161-123(203)71-227-72-124(204)162-52-54-229-90-35-29-80(30-36-90)60-104(138(216)176-106(62-82-26-32-84-18-10-12-20-86(84)58-82)144(222)188-150(7,8)148(226)184-100(42-48-118(156)198)132(210)178-110(66-120(158)200)128(206)166-70-122(160)202)174-142(220)112-74-231-56-50-102(168-78(4)192)134(212)170-98(40-46-116(154)196)136(214)186-126(76(2)190)146(224)180-108(64-88-68-164-94-24-16-14-22-92(88)94)140(218)172-96(130(208)182-112)38-44-114(152)194/h9-36,57-58,67-68,75-76,95-112,125-126,163-164,189-190H,37-56,59-66,69-74H2,1-8H3,(H2,151,193)(H2,152,194)(H2,153,195)(H2,154,196)(H2,155,197)(H2,156,198)(H2,157,199)(H2,158,200)(H2,159,201)(H2,160,202)(H,161,203)(H,162,204)(H,165,205)(H,166,206)(H,167,191)(H,168,192)(H,169,211)(H,170,212)(H,171,217)(H,172,218)(H,173,219)(H,174,220)(H,175,215)(H,176,216)(H,177,209)(H,178,210)(H,179,223)(H,180,224)(H,181,207)(H,182,208)(H,183,225)(H,184,226)(H,185,213)(H,186,214)(H,187,221)(H,188,222)/t75-,76-,95+,96+,97+,98+,99+,100+,101+,102+,103+,104+,105+,106+,107+,108+,109+,110+,111+,112+,125+,126+/m1/s1
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| InChIKey |
YNEGHOTYXMGFAQ-UTYZIHSJSA-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