General Information of the Compound
| Compound ID |
CP0517690
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| Compound Name |
CHEMBL4224694
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| Formula |
C132H223N31O33
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| Molecular Weight |
2772.42
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| Canonical SMILES |
CC[C@](C)(NC(=O)[C@H]1C[C@H](O)CN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)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](CCCCNC(=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)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/C132H223N31O33/c1-9-132(8,162-122(186)102-73-89(166)78-163(102)124(188)101(79-164)158-120(184)100-77-141-82-148-100)127(192)159-97(72-86-55-62-140-63-56-86)117(181)155-96(71-85-40-28-25-29-41-85)116(180)157-99(75-130(3,4)5)119(183)156-98(74-104(134)168)118(182)150-92(121(185)161-131(6,7)126(191)160-110(83(2)165)123(187)152-91(44-35-59-146-129(138)139)113(177)151-93(51-53-103(133)167)115(179)149-90(43-34-58-145-128(136)137)114(178)154-95(111(135)175)70-84-38-26-24-27-39-84)42-32-33-57-143-107(171)80-196-81-108(172)144-61-37-65-194-67-69-195-68-66-193-64-36-60-142-106(170)54-52-94(125(189)190)153-112(176)88-49-47-87(48-50-88)76-147-105(169)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-109(173)174/h55-56,62-63,77,82-85,87-99,101-102,110,164-166H,9-54,57-61,64-76,78-81H2,1-8H3,(H2,133,167)(H2,134,168)(H2,135,175)(H,141,148)(H,142,170)(H,143,171)(H,144,172)(H,147,169)(H,149,179)(H,150,182)(H,151,177)(H,152,187)(H,153,176)(H,154,178)(H,155,181)(H,156,183)(H,157,180)(H,158,184)(H,159,192)(H,160,191)(H,161,185)(H,162,186)(H,173,174)(H,189,190)(H4,136,137,145)(H4,138,139,146)/t83-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,101+,102-,110+,132+/m1/s1
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| InChIKey |
WHNPDFXQLIGRSN-WAOXRHQMSA-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