General Information of the Compound
Compound ID |
CP0820430
|
||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Compound Name |
(S)-2-((3S,6S,9S,12S)-1-((3R,6S,9S,12S,15S,18S)-9-((1H-indol-3-yl)methyl)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-((R)-1-hydroxyethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentaazacycloicosan-3-yl)-3-(4-(2-aminoethoxy)benzyl)-12-(aminomethyl)-9-(3-aminopropyl)-6-(naphthalen-2-ylmethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-(2-amino-2-oxoethyl)succinamide
Show/Hide
|
||||||||||||||||||
Structure |
|
||||||||||||||||||
Formula |
C72H98N20O18S
|
||||||||||||||||||
Molecular Weight |
1563.765
|
||||||||||||||||||
Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
Show/Hide
|
||||||||||||||||||
InChI |
InChI=1S/C72H98N20O18S/c1-37(93)61-72(109)89-53(31-43-34-80-46-11-6-5-10-45(43)46)69(106)85-48(19-21-57(76)95)64(101)91-56(36-111-27-23-50(82-38(2)94)65(102)84-49(66(103)92-61)20-22-58(77)96)71(108)87-51(29-39-14-17-44(18-15-39)110-26-25-74)68(105)86-52(30-40-13-16-41-8-3-4-9-42(41)28-40)67(104)83-47(12-7-24-73)63(100)90-55(33-75)70(107)88-54(32-59(78)97)62(99)81-35-60(79)98/h3-6,8-11,13-18,28,34,37,47-56,61,80,93H,7,12,19-27,29-33,35-36,73-75H2,1-2H3,(H2,76,95)(H2,77,96)(H2,78,97)(H2,79,98)(H,81,99)(H,82,94)(H,83,104)(H,84,102)(H,85,106)(H,86,105)(H,87,108)(H,88,107)(H,89,109)(H,90,100)(H,91,101)(H,92,103)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,61+/m1/s1
Show/Hide
|
||||||||||||||||||
InChIKey |
ZWWWQRPQXUKXHM-QYUGSZHDSA-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