General Information of the Compound
| Compound ID |
CP0163732
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-2-methylhexanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C74H102N20O20S
|
||||||||||||||||||
| Molecular Weight |
1623.817
|
||||||||||||||||||
| Canonical SMILES |
C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(C)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C74H102N20O20S/c1-38(95)62-72(112)90-53(31-41-34-81-46-12-6-4-10-44(41)46)69(109)86-48(18-21-57(77)97)64(104)91-56(37-115-29-24-51(84-39(2)96)66(106)85-49(67(107)93-62)19-22-58(78)98)70(110)87-52(30-40-14-16-43(17-15-40)114-28-27-76)68(108)88-54(32-42-35-82-47-13-7-5-11-45(42)47)71(111)94-74(3,25-8-9-26-75)73(113)92-50(20-23-61(101)102)65(105)89-55(33-59(79)99)63(103)83-36-60(80)100/h4-7,10-17,34-35,38,48-56,62,81-82,95H,8-9,18-33,36-37,75-76H2,1-3H3,(H2,77,97)(H2,78,98)(H2,79,99)(H2,80,100)(H,83,103)(H,84,96)(H,85,106)(H,86,109)(H,87,110)(H,88,108)(H,89,105)(H,90,112)(H,91,104)(H,92,113)(H,93,107)(H,94,111)(H,101,102)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+,74+/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YCYOWXTYVQGGHS-XKGNXMRFSA-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