General Information of the Compound
| Compound ID |
CP0548294
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(3R,6S,9S,12S,15R,20R,23S,26S,29S,32S)-3,6-bis(4-aminobutyl)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-23-[3-(carbamoylamino)propyl]-9,26-bis[3-(diaminomethylideneamino)propyl]-12,29-bis[(4-hydroxyphenyl)methyl]-2,5,8,11,14,22,25,28,31-nonaoxo-17,18-dithia-1,4,7,10,13,24,27,30-octazabicyclo[30.3.0]pentatriacontane-20-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C91H142N32O18S2
|
||||||||||||||||||
| Molecular Weight |
2036.477
|
||||||||||||||||||
| Canonical SMILES |
NCCCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CSSC[C@H](CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CCCN=C(N)N
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C91H142N32O18S2/c92-35-5-3-17-61-77(131)117-65(18-4-6-36-93)84(138)123-43-13-24-71(123)83(137)121-68(46-52-28-33-58(125)34-29-52)80(134)115-63(21-10-39-108-88(99)100)75(129)112-60(19-8-42-111-91(105)141)72(126)48-56(73(127)118-66(85(139)140)23-12-41-110-90(103)104)49-142-143-50-70(82(136)120-67(45-51-26-31-57(124)32-27-51)79(133)116-64(76(130)114-61)22-11-40-109-89(101)102)122-81(135)69(47-53-25-30-54-14-1-2-15-55(54)44-53)119-78(132)62(20-9-38-107-87(97)98)113-74(128)59(94)16-7-37-106-86(95)96/h1-2,14-15,25-34,44,56,59-71,124-125H,3-13,16-24,35-43,45-50,92-94H2,(H,112,129)(H,113,128)(H,114,130)(H,115,134)(H,116,133)(H,117,131)(H,118,127)(H,119,132)(H,120,136)(H,121,137)(H,122,135)(H,139,140)(H4,95,96,106)(H4,97,98,107)(H4,99,100,108)(H4,101,102,109)(H4,103,104,110)(H3,105,111,141)/t56-,59-,60-,61-,62-,63-,64-,65+,66-,67-,68-,69-,70-,71-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
GOSCGOWKOMJBES-AXGRBTNASA-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