General Information of the Compound
| Compound ID |
CP0495436
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3-(Ser-Thi-Gly-Hyp-Pro-Arg-Lys-H)-4-oxo-3,4-dihydro-2H-benzo[b][1,4]thiazepin-5-yl)-acetyl-(Arg-OH)
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C51H77N17O13S2
|
||||||||||||||||||
| Molecular Weight |
1200.417
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CC(O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CO)C(=O)NC1CSc2ccccc2N(CC(=O)N[C@H](CCCNC(N)=N)C(O)=O)C1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C51H77N17O13S2/c52-16-4-3-10-30(53)42(73)63-31(11-5-17-58-50(54)55)46(77)66-19-7-14-37(66)48(79)67-24-28(70)21-38(67)45(76)60-23-40(71)62-33(22-29-9-8-20-82-29)43(74)64-34(26-69)44(75)65-35-27-83-39-15-2-1-13-36(39)68(47(35)78)25-41(72)61-32(49(80)81)12-6-18-59-51(56)57/h1-2,8-9,13,15,20,28,30-35,37-38,69-70H,3-7,10-12,14,16-19,21-27,52-53H2,(H,60,76)(H,61,72)(H,62,71)(H,63,73)(H,64,74)(H,65,75)(H,80,81)(H4,54,55,58)(H4,56,57,59)/t28?,30-,31-,32+,33-,34-,35?,37-,38-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
REHYBLOKSSFQFM-VLNJVXJUSA-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