General Information of the Compound
| Compound ID |
CP0547757
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| Compound Name |
CHEMBL4225372
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| Formula |
C128H221N29O32
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| Molecular Weight |
2678.347
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)CC[C@H](NC(=O)[C@H]1CC[C@H](CNC(=O)CCCCCCCCCCCCCCCCCCC(O)=O)CC1)C(O)=O)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C128H221N29O32/c1-9-128(8,156-118(179)99-73-87(160)77-157(99)120(181)98(78-158)143-105(166)80-189-79-104(165)139-61-37-65-187-67-69-188-68-66-186-64-36-60-138-103(164)54-52-92(121(182)183)148-109(170)86-49-47-85(48-50-86)76-142-102(163)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-106(167)168)123(185)153-95(72-84-55-62-137-63-56-84)114(175)150-94(71-83-40-28-25-29-41-83)113(174)152-97(75-126(3,4)5)116(177)151-96(74-101(131)162)115(176)145-90(42-32-33-57-129)117(178)155-127(6,7)122(184)154-107(81(2)159)119(180)147-89(44-35-59-141-125(135)136)110(171)146-91(51-53-100(130)161)112(173)144-88(43-34-58-140-124(133)134)111(172)149-93(108(132)169)70-82-38-26-24-27-39-82/h55-56,62-63,81-83,85-99,107,158-160H,9-54,57-61,64-80,129H2,1-8H3,(H2,130,161)(H2,131,162)(H2,132,169)(H,138,164)(H,139,165)(H,142,163)(H,143,166)(H,144,173)(H,145,176)(H,146,171)(H,147,180)(H,148,170)(H,149,172)(H,150,175)(H,151,177)(H,152,174)(H,153,185)(H,154,184)(H,155,178)(H,156,179)(H,167,168)(H,182,183)(H4,133,134,140)(H4,135,136,141)/t81-,85-,86-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,107+,128+/m1/s1
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| InChIKey |
JTUCQWKQGNQFDD-XHCQOMBHSA-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