General Information of the Compound
| Compound ID |
CP0952901
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| Compound Name |
(3S,6S,9S,12S,15S,18S,21S)-3-((2S,5S,8S,11S,14S,17S,20S,23S,24R)-11-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-8-(3-amino-3-oxopropyl)-23-carbamoyl-24-hydroxy-14-isobutyl-5-isopropyl-17-(2-(methylthio)ethyl)-3,6,9,12,15,18,21-heptaoxo-1-phenyl-4,7,10,13,16,19,22-heptaazapentacosan-2-ylcarbamoyl)-6-(3-amino-3-oxopropyl)-21-((2S,5S,8S,11S,14S,17S,20S,23S,26S)-26-amino-8,17-bis(4-aminobutyl)-5,14-bis(4-hydroxybenzyl)-23-((R)-1-hydroxyethyl)-11,20-bis(hydroxymethyl)-2-isobutyl-4,7,10,13,16,19,22,25-octaoxo-27-phenyl-3,6,9,12,15,18,21,24-octaazaheptacosanamido)-12,15-bis(3-guanidinopropyl)-18-(hydroxymethyl)-9-methyl-5,8,11,14,17,20-hexaoxo-4,7,10,13,16,19-hexaazatricosane-1,23-dioic acid
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| Formula |
C135H203N37O38S
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| Molecular Weight |
2984.397
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C135H203N37O38S/c1-67(2)53-90(120(197)156-89(47-52-211-10)119(196)164-96(60-104(141)182)128(205)171-108(71(8)176)110(142)187)159-124(201)95(59-77-63-149-82-30-18-17-29-80(77)82)163-118(195)88(44-46-103(140)181)157-132(209)107(69(5)6)170-127(204)94(56-74-27-15-12-16-28-74)162-125(202)97(61-105(183)184)165-117(194)87(43-45-102(139)180)151-111(188)70(7)150-113(190)85(33-23-50-147-134(143)144)152-114(191)86(34-24-51-148-135(145)146)155-130(207)100(65-174)168-126(203)98(62-106(185)186)166-121(198)91(54-68(3)4)158-122(199)92(57-75-35-39-78(178)40-36-75)160-115(192)83(31-19-21-48-136)153-129(206)99(64-173)167-123(200)93(58-76-37-41-79(179)42-38-76)161-116(193)84(32-20-22-49-137)154-131(208)101(66-175)169-133(210)109(72(9)177)172-112(189)81(138)55-73-25-13-11-14-26-73/h11-18,25-30,35-42,63,67-72,81,83-101,107-109,149,173-179H,19-24,31-34,43-62,64-66,136-138H2,1-10H3,(H2,139,180)(H2,140,181)(H2,141,182)(H2,142,187)(H,150,190)(H,151,188)(H,152,191)(H,153,206)(H,154,208)(H,155,207)(H,156,197)(H,157,209)(H,158,199)(H,159,201)(H,160,192)(H,161,193)(H,162,202)(H,163,195)(H,164,196)(H,165,194)(H,166,198)(H,167,200)(H,168,203)(H,169,210)(H,170,204)(H,171,205)(H,172,189)(H,183,184)(H,185,186)(H4,143,144,147)(H4,145,146,148)/t70-,71+,72+,81-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,107-,108-,109-/m0/s1
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| InChIKey |
BZPYDUFQFNJPLZ-OQXMJBBDSA-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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| ChEMBL ID | |||||||||||||||||||
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