General Information of the Compound
| Compound ID |
CP0965279
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C72H96N18O20S
|
||||||||||||||||||
| Molecular Weight |
1565.733
|
||||||||||||||||||
| Canonical SMILES |
CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(=O)O)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/C72H96N18O20S/c1-35(2)30-72(5,71(110)88-48(20-23-59(98)99)63(102)85-53(29-57(75)96)61(100)79-33-58(76)97)90-69(108)52(28-40-32-78-45-13-9-7-11-43(40)45)84-66(105)50(26-38-14-16-41(93)17-15-38)83-68(107)54-34-111-25-24-49(80-37(4)92)64(103)81-47(19-22-56(74)95)65(104)89-60(36(3)91)70(109)86-51(27-39-31-77-44-12-8-6-10-42(39)44)67(106)82-46(62(101)87-54)18-21-55(73)94/h6-17,31-32,35-36,46-54,60,77-78,91,93H,18-30,33-34H2,1-5H3,(H2,73,94)(H2,74,95)(H2,75,96)(H2,76,97)(H,79,100)(H,80,92)(H,81,103)(H,82,106)(H,83,107)(H,84,105)(H,85,102)(H,86,109)(H,87,101)(H,88,110)(H,89,104)(H,90,108)(H,98,99)/t36-,46+,47+,48+,49+,50+,51+,52+,53+,54+,60+,72+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XYFAICPHRRTECT-CCSAZDPQSA-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