General Information of the Compound
| Compound ID |
CP0541537
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| Compound Name |
CHEMBL4226974
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| Formula |
C134H230N30O33
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| Molecular Weight |
2789.491
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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](CCCCNC(=O)C1CCNCC1)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/C134H230N30O33/c1-9-134(8,163-124(187)104-77-92(167)81-164(104)126(189)103(82-165)150-110(173)84-197-83-109(172)145-63-37-69-195-71-73-196-72-70-194-68-36-62-144-108(171)54-52-97(127(190)191)155-115(178)90-49-47-89(48-50-90)80-149-107(170)45-30-22-20-18-16-14-12-10-11-13-15-17-19-21-23-31-46-111(174)175)129(193)160-100(76-88-55-64-142-65-56-88)120(183)157-99(75-87-40-28-25-29-41-87)119(182)159-102(79-132(3,4)5)122(185)158-101(78-106(136)169)121(184)152-95(42-32-33-59-146-114(177)91-57-66-143-67-58-91)123(186)162-133(6,7)128(192)161-112(85(2)166)125(188)154-94(44-35-61-148-131(140)141)116(179)153-96(51-53-105(135)168)118(181)151-93(43-34-60-147-130(138)139)117(180)156-98(113(137)176)74-86-38-26-24-27-39-86/h55-56,64-65,85-87,89-104,112,143,165-167H,9-54,57-63,66-84H2,1-8H3,(H2,135,168)(H2,136,169)(H2,137,176)(H,144,171)(H,145,172)(H,146,177)(H,149,170)(H,150,173)(H,151,181)(H,152,184)(H,153,179)(H,154,188)(H,155,178)(H,156,180)(H,157,183)(H,158,185)(H,159,182)(H,160,193)(H,161,192)(H,162,186)(H,163,187)(H,174,175)(H,190,191)(H4,138,139,147)(H4,140,141,148)/t85-,89-,90-,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,103+,104-,112+,134+/m1/s1
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| InChIKey |
PECGASSLFFUEJC-YVTBVZOKSA-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