General Information of the Compound
| Compound ID |
CP0371823
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
2,2',2''-(10-((6S,9S,12S,15S,18S)-1-amino-18-((S)-1-((S)-4-amino-2-((2S,3S)-2-amino-3-methylpentanamido)-4-oxobutanoyl)pyrrolidine-2-carboxamido)-6-((S)-1-carboxy-2-(4-hydroxyphenyl)ethylcarbamoyl)-12-(3-guanidinopropyl)-15-(4-hydroxybenzyl)-1-imino-9-isobutyl-8,11,14,17,24-pentaoxo-2,7,10,13,16,23-hexaazapentacosan-25-yl)-1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C73H117N21O20
|
||||||||||||||||||
| Molecular Weight |
1608.866
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CN1CCN(CC(O)=O)CCN(CC(O)=O)CCN(CC(O)=O)CC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C73H117N21O20/c1-5-44(4)62(75)69(111)88-54(38-57(74)97)70(112)94-26-10-14-56(94)68(110)85-49(11-6-7-23-80-58(98)39-90-27-29-91(40-59(99)100)31-33-93(42-61(103)104)34-32-92(30-28-90)41-60(101)102)63(105)87-53(36-45-15-19-47(95)20-16-45)67(109)84-50(12-8-24-81-72(76)77)64(106)86-52(35-43(2)3)66(108)83-51(13-9-25-82-73(78)79)65(107)89-55(71(113)114)37-46-17-21-48(96)22-18-46/h15-22,43-44,49-56,62,95-96H,5-14,23-42,75H2,1-4H3,(H2,74,97)(H,80,98)(H,83,108)(H,84,109)(H,85,110)(H,86,106)(H,87,105)(H,88,111)(H,89,107)(H,99,100)(H,101,102)(H,103,104)(H,113,114)(H4,76,77,81)(H4,78,79,82)/t44-,49-,50-,51-,52-,53-,54-,55-,56-,62-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
SFUQQFCQTWFNCK-DWUUFFTHSA-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