General Information of the Compound
| Compound ID |
CP0556673
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4224865
Show/Hide
|
||||||||||||||||||
| Formula |
C130H223N29O33
|
||||||||||||||||||
| Molecular Weight |
2720.384
|
||||||||||||||||||
| 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(C)=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C130H223N29O33/c1-10-130(9,158-120(182)101-74-89(163)78-159(101)122(184)100(79-160)145-107(169)81-192-80-106(168)141-62-38-66-190-68-70-191-69-67-189-65-37-61-140-105(167)55-53-94(123(185)186)150-111(173)88-50-48-87(49-51-88)77-144-104(166)46-31-23-21-19-17-15-13-11-12-14-16-18-20-22-24-32-47-108(170)171)125(188)155-97(73-86-56-63-138-64-57-86)116(178)152-96(72-85-41-29-26-30-42-85)115(177)154-99(76-128(4,5)6)118(180)153-98(75-103(132)165)117(179)147-92(43-33-34-58-139-83(3)162)119(181)157-129(7,8)124(187)156-109(82(2)161)121(183)149-91(45-36-60-143-127(136)137)112(174)148-93(52-54-102(131)164)114(176)146-90(44-35-59-142-126(134)135)113(175)151-95(110(133)172)71-84-39-27-25-28-40-84/h56-57,63-64,82,84-85,87-101,109,160-161,163H,10-55,58-62,65-81H2,1-9H3,(H2,131,164)(H2,132,165)(H2,133,172)(H,139,162)(H,140,167)(H,141,168)(H,144,166)(H,145,169)(H,146,176)(H,147,179)(H,148,174)(H,149,183)(H,150,173)(H,151,175)(H,152,178)(H,153,180)(H,154,177)(H,155,188)(H,156,187)(H,157,181)(H,158,182)(H,170,171)(H,185,186)(H4,134,135,142)(H4,136,137,143)/t82-,87-,88-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101-,109+,130+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HDYYJHVBUIOTHM-DWCOTTCPSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound