General Information of the Compound
| Compound ID |
CP0000897
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2-[(2S,5R,8S,11S)-5-benzyl-11-(3-carbamimidamidopropyl)-8-{3-[(2-{[(Z)-{[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.0^{2,11}.0^{4,9}.0^{15,20}]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]methylidene}amino]oxy}ethyl)carbamoyl]propyl}-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentaazacyclopentadecan-2-yl]acetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C50H58N12O13
|
||||||||||||||||||
| Molecular Weight |
1035.085
|
||||||||||||||||||
| Canonical SMILES |
CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4c(\C=N/OCCNC(=O)CCC[C@@H]4NC(=O)[C@@H](Cc5ccccc5)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC4=O)c3Cn1c2=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C50H58N12O13/c1-2-50(73)32-21-38-42-30(25-62(38)47(71)31(32)26-74-48(50)72)29(28-12-6-7-13-33(28)58-42)23-56-75-19-18-53-39(63)16-8-14-35-44(68)59-34(15-9-17-54-49(51)52)43(67)55-24-40(64)57-37(22-41(65)66)46(70)61-36(45(69)60-35)20-27-10-4-3-5-11-27/h3-7,10-13,21,23,34-37,73H,2,8-9,14-20,22,24-26H2,1H3,(H,53,63)(H,55,67)(H,57,64)(H,59,68)(H,60,69)(H,61,70)(H,65,66)(H4,51,52,54)/b56-23-/t34-,35-,36+,37-,50-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WUEFOEAIDROUBP-VCZJQYJRSA-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
Protein ID: PT03794, Integrin alpha-V
Cell Viability or Cytotoxicity Assay