General Information of the Compound
| Compound ID |
CP0567122
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4224835
Show/Hide
|
||||||||||||||||||
| Formula |
C128H221N33O31
|
||||||||||||||||||
| Molecular Weight |
2718.376
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)NC[C@H]1CC[C@@H](CC1)C(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)N[C@@H](CO)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)NC(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)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C128H221N33O31/c1-7-8-9-10-11-12-13-14-15-16-17-18-25-41-102(167)146-75-84-42-44-85(45-43-84)109(173)153-93(121(185)186)47-49-103(168)140-58-31-64-189-66-68-191-69-67-190-65-32-59-141-104(169)78-192-79-105(170)147-98(77-162)120(184)161-76-87(164)73-99(161)118(182)151-89(39-29-56-144-125(134)135)112(176)155-95(72-83-50-60-138-61-51-83)114(178)156-96(71-82-35-23-20-24-36-82)117(181)160-127(3,4)122(187)157-97(74-101(130)166)115(179)149-91(37-26-27-54-142-108(172)86-52-62-139-63-53-86)116(180)159-128(5,6)123(188)158-106(80(2)163)119(183)152-90(40-30-57-145-126(136)137)110(174)150-92(46-48-100(129)165)113(177)148-88(38-28-55-143-124(132)133)111(175)154-94(107(131)171)70-81-33-21-19-22-34-81/h50-51,60-61,80-82,84-99,106,139,162-164H,7-49,52-59,62-79H2,1-6H3,(H2,129,165)(H2,130,166)(H2,131,171)(H,140,168)(H,141,169)(H,142,172)(H,146,167)(H,147,170)(H,148,177)(H,149,179)(H,150,174)(H,151,182)(H,152,183)(H,153,173)(H,154,175)(H,155,176)(H,156,178)(H,157,187)(H,158,188)(H,159,180)(H,160,181)(H,185,186)(H4,132,133,143)(H4,134,135,144)(H4,136,137,145)/t80-,84-,85-,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99-,106+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UJEACCFINZYCAY-KELTXLTOSA-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