General Information of the Compound
| Compound ID |
CP0970098
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(3S,6S,9S,11R,20R,26R,29S,32S,35S)-26-[[(1S,2R)-1-[[2-[[(1S)-1-[[2-[[(1S,2S)-1-[[(1S)-1-[(2S)-2-[[(1S)-1-[[2-[[(1S)-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-propyl]carbamoyl]pyrrolidine-1-carbonyl]-4-guanidino-butyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-oxo-ethyl]carbamoyl]-2-hydroxy-propyl]carbamoyl]-3-(2-amino-2-oxo-ethyl)-11-[[(1S,2R)-1-carbamoyl-2-hydroxy-propyl]carbamoyl]-29-(1H-indol-3-ylmethyl)-32-methyl-6-[(1S)-1-methylpropyl]-2,5,8,15,22,28,31,34-octaoxo-20-[2-[2-[3-oxo-3-[2-[2-[2-(tetradecanoylamino)ethoxy]ethoxy]ethylamino]propoxy]ethoxy]ethylcarbamoyl]-13,24-dithia-1,4,7,10,16,21,27,30,33-nonazabicyclo[33.3.0]octatriacontan-9-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Formula |
C132H217N37O34S2
|
||||||||||||||||||
| Molecular Weight |
2930.547
|
||||||||||||||||||
| Canonical SMILES |
CCCCCCCCCCCCCC(=O)NCCOCCOCCNC(=O)CCOCCOCCNC(=O)[C@H]1CCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)CSCC(=O)N1
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C132H217N37O34S2/c1-11-14-15-16-17-18-19-20-21-22-26-45-99(173)143-51-57-201-62-63-202-58-52-144-100(174)46-56-200-60-61-203-59-53-145-115(185)86-39-29-47-142-104(178)74-204-72-94(120(190)166-110(80(9)170)113(135)183)154-92(67-106(180)181)119(189)165-109(78(7)13-3)127(197)161-93(66-98(133)172)129(199)169-55-33-43-96(169)122(192)153-79(8)114(184)160-91(65-83-68-149-85-38-28-27-37-84(83)85)118(188)162-95(73-205-75-105(179)157-86)121(191)167-111(81(10)171)125(195)152-70-101(175)155-87(40-30-48-146-130(136)137)116(186)150-71-103(177)163-108(77(6)12-2)126(196)158-89(42-32-50-148-132(140)141)128(198)168-54-34-44-97(168)123(193)164-107(76(4)5)124(194)151-69-102(176)156-88(41-31-49-147-131(138)139)117(187)159-90(112(134)182)64-82-35-24-23-25-36-82/h23-25,27-28,35-38,68,76-81,86-97,107-111,149,154,170-171H,11-22,26,29-34,39-67,69-75H2,1-10H3,(H2,133,172)(H2,134,182)(H2,135,183)(H,142,178)(H,143,173)(H,144,174)(H,145,185)(H,150,186)(H,151,194)(H,152,195)(H,153,192)(H,155,175)(H,156,176)(H,157,179)(H,158,196)(H,159,187)(H,160,184)(H,161,197)(H,162,188)(H,163,177)(H,164,193)(H,165,189)(H,166,190)(H,167,191)(H,180,181)(H4,136,137,146)(H4,138,139,147)(H4,140,141,148)/t77-,78-,79-,80+,81+,86+,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,107-,108-,109-,110-,111-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
FQZMIJKCZWUOGS-CAJBVBEGSA-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