General Information of the Compound
| Compound ID |
CP0485185
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
CHEMBL4227359
Show/Hide
|
||||||||||||||||||
| Formula |
C136H232N36O34
|
||||||||||||||||||
| Molecular Weight |
2915.57
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)C(C)(C)NC(=O)[C@H](CCCCNC(=O)[C@@H](N)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)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)c1c[nH]cn1)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/C136H232N36O34/c1-85(174)113(127(197)162-95(45-34-62-155-134(145)146)117(187)160-97(52-54-106(138)176)120(190)158-93(43-32-60-153-132(141)142)118(188)164-99(114(140)184)73-86-37-22-20-23-38-86)169-131(202)136(4,5)170-124(194)96(159-122(192)102(77-107(139)177)168-130(201)135(2,3)171-125(195)101(74-87-39-24-21-25-40-87)166-121(191)100(75-88-56-65-147-66-57-88)165-119(189)94(44-33-61-154-133(143)144)161-126(196)105-76-91(175)80-172(105)128(198)104(81-173)167-123(193)103-79-148-84-157-103)42-29-31-59-152-116(186)92(137)41-28-30-58-150-110(180)82-206-83-111(181)151-64-36-68-204-70-72-205-71-69-203-67-35-63-149-109(179)55-53-98(129(199)200)163-115(185)90-50-48-89(49-51-90)78-156-108(178)46-26-18-16-14-12-10-8-6-7-9-11-13-15-17-19-27-47-112(182)183/h56-57,65-66,79,84-87,89-102,104-105,113,173-175H,6-55,58-64,67-78,80-83,137H2,1-5H3,(H2,138,176)(H2,139,177)(H2,140,184)(H,148,157)(H,149,179)(H,150,180)(H,151,181)(H,152,186)(H,156,178)(H,158,190)(H,159,192)(H,160,187)(H,161,196)(H,162,197)(H,163,185)(H,164,188)(H,165,189)(H,166,191)(H,167,193)(H,168,201)(H,169,202)(H,170,194)(H,171,195)(H,182,183)(H,199,200)(H4,141,142,153)(H4,143,144,154)(H4,145,146,155)/t85-,89-,90-,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,102+,104+,105-,113+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JRKMVKHELMNDHE-HSIUSKJASA-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