General Information of the Compound
| Compound ID |
CP0470670
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| Compound Name |
CHEMBL4225031
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| Formula |
C132H227N33O33
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| Molecular Weight |
2804.466
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)C1CCNCC1)NC(=O)[C@H](CC(N)=O)NC(=O)C(C)(C)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](CCCNC(N)=N)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](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/C132H227N33O33/c1-83(167)110(123(189)156-93(42-32-60-149-130(140)141)114(180)154-95(49-51-103(133)169)117(183)152-91(40-30-58-147-128(136)137)115(181)158-97(111(135)177)73-84-35-22-20-23-36-84)162-127(194)132(4,5)163-120(186)94(39-28-29-57-146-112(178)89-55-65-143-66-56-89)153-119(185)100(77-104(134)170)161-126(193)131(2,3)164-121(187)99(74-85-37-24-21-25-38-85)160-118(184)98(75-86-53-63-142-64-54-86)159-116(182)92(41-31-59-148-129(138)139)155-122(188)102-76-90(168)79-165(102)124(190)101(80-166)151-108(174)82-198-81-107(173)145-62-34-68-196-70-72-197-71-69-195-67-33-61-144-106(172)52-50-96(125(191)192)157-113(179)88-47-45-87(46-48-88)78-150-105(171)43-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-44-109(175)176/h53-54,63-64,83-85,87-102,110,143,166-168H,6-52,55-62,65-82H2,1-5H3,(H2,133,169)(H2,134,170)(H2,135,177)(H,144,172)(H,145,173)(H,146,178)(H,150,171)(H,151,174)(H,152,183)(H,153,185)(H,154,180)(H,155,188)(H,156,189)(H,157,179)(H,158,181)(H,159,182)(H,160,184)(H,161,193)(H,162,194)(H,163,186)(H,164,187)(H,175,176)(H,191,192)(H4,136,137,147)(H4,138,139,148)(H4,140,141,149)/t83-,87-,88-,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102-,110+/m1/s1
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| InChIKey |
SHSYKKUUTCBGCE-CIDMMOAFSA-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