General Information of the Compound
| Compound ID |
CP0880146
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
[Aib1]hNPS
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C94H157N31O27S
|
||||||||||||||||||
| Molecular Weight |
2185.547
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)O)[C@@H](C)O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C94H157N31O27S/c1-49(2)72(123-70(133)45-107-76(136)64(43-68(99)131)119-79(139)59(31-22-39-106-93(102)103)116-85(145)63(122-91(152)94(6,7)104)42-54-25-13-10-14-26-54)87(147)108-46-71(134)124-73(51(4)128)88(148)109-44-69(132)111-61(34-40-153-8)82(142)113-56(28-16-19-36-96)78(138)114-57(29-17-20-37-97)83(143)125-74(52(5)129)89(149)120-65(47-126)86(146)118-62(41-53-23-11-9-12-24-53)84(144)117-60(32-33-67(98)130)81(141)115-58(30-21-38-105-92(100)101)77(137)110-50(3)75(135)112-55(27-15-18-35-95)80(140)121-66(48-127)90(150)151/h9-14,23-26,49-52,55-66,72-74,126-129H,15-22,27-48,95-97,104H2,1-8H3,(H2,98,130)(H2,99,131)(H,107,136)(H,108,147)(H,109,148)(H,110,137)(H,111,132)(H,112,135)(H,113,142)(H,114,138)(H,115,141)(H,116,145)(H,117,144)(H,118,146)(H,119,139)(H,120,149)(H,121,140)(H,122,152)(H,123,133)(H,124,134)(H,125,143)(H,150,151)(H4,100,101,105)(H4,102,103,106)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UGUCUXXITIPHLW-XNNGLNBXSA-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 | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| 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