General Information of the Compound
| Compound ID |
CP0943860
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| Compound Name |
(2S)-6-amino-2-((2S,5S,8S,11S,14S,17S,23S,26S,35S)-35-amino-11-(4-aminobutyl)-26-benzyl-2,14-bis(3-guanidinopropyl)-23-((R)-1-hydroxyethyl)-8-(hydroxymethyl)-5,17-dimethyl-4,7,10,13,16,19,22,25,28,31,34-undecaoxo-36-phenyl-3,6,9,12,15,18,21,24,27,30,33-undecaazahexatriacontanamido)-N-((2R)-1-amino-3-(1-((2S,5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S)-2,8,14,20,26,32-hexakis((1H-imidazol-5-yl)methyl)-1-amino-5,11,17,23,29,35-hexamethyl-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecaoxo-3,6,9,12,15,18,21,24,27,30,33,36-dodecaazatetracontan-40-yl)-2,5-dioxopyrrolidin-3-ylthio)-1-oxopropan-2-yl)hexanamide
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| Formula |
C126H187N49O31S
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| Molecular Weight |
2916.261
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| Canonical SMILES |
C[C@H](NC(=O)CCCN1C(=O)CC(SC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)C(N)=O)C1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O
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| InChI |
InChI=1S/C126H187N49O31S/c1-63(104(186)167-87(40-75-47-137-58-148-75)116(198)156-67(5)107(189)169-89(42-77-49-139-60-150-77)118(200)158-69(7)109(191)171-91(44-79-51-141-62-152-79)120(202)159-70(8)110(192)170-90(43-78-50-140-61-151-78)119(201)157-68(6)108(190)168-88(41-76-48-138-59-149-76)117(199)155-66(4)106(188)166-85(101(130)183)39-74-46-136-57-147-74)153-95(178)31-22-36-175-99(182)45-94(124(175)206)207-56-93(102(131)184)173-115(197)82(28-17-19-33-128)165-113(195)84(30-21-35-143-126(134)135)163-105(187)65(3)160-122(204)92(55-176)172-114(196)81(27-16-18-32-127)164-112(194)83(29-20-34-142-125(132)133)162-103(185)64(2)154-97(180)54-146-123(205)100(71(9)177)174-121(203)86(38-73-25-14-11-15-26-73)161-98(181)53-144-96(179)52-145-111(193)80(129)37-72-23-12-10-13-24-72/h10-15,23-26,46-51,57-71,80-94,100,176-177H,16-22,27-45,52-56,127-129H2,1-9H3,(H2,130,183)(H2,131,184)(H,136,147)(H,137,148)(H,138,149)(H,139,150)(H,140,151)(H,141,152)(H,144,179)(H,145,193)(H,146,205)(H,153,178)(H,154,180)(H,155,199)(H,156,198)(H,157,201)(H,158,200)(H,159,202)(H,160,204)(H,161,181)(H,162,185)(H,163,187)(H,164,194)(H,165,195)(H,166,188)(H,167,186)(H,168,190)(H,169,189)(H,170,192)(H,171,191)(H,172,196)(H,173,197)(H,174,203)(H4,132,133,142)(H4,134,135,143)/t63-,64-,65-,66-,67-,68-,69-,70-,71+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,100-/m0/s1
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| InChIKey |
YLFDYODJKVVLFU-HGUPQZESSA-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