General Information of the Compound
| Compound ID |
CP0544516
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-[[(4S,7R,10R,13S)-4-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-10-[3-(diaminomethylideneamino)propyl]-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-4-oxobutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C56H78ClN15O13S2
|
||||||||||||||||||
| Molecular Weight |
1268.919
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C56H78ClN15O13S2/c1-6-35(64-30(5)73)47(77)67-39(22-31-15-17-33(57)18-16-31)50(80)68-40(23-32-25-62-36-12-8-7-11-34(32)36)51(81)69-41(24-45(74)75)52(82)70-42-26-86-87-27-43(55(85)72-20-10-14-44(72)54(84)63-29(4)46(58)76)71-49(79)38(21-28(2)3)66-48(78)37(65-53(42)83)13-9-19-61-56(59)60/h7-8,11-12,15-18,25,28-29,35,37-44,62H,6,9-10,13-14,19-24,26-27H2,1-5H3,(H2,58,76)(H,63,84)(H,64,73)(H,65,83)(H,66,78)(H,67,77)(H,68,80)(H,69,81)(H,70,82)(H,71,79)(H,74,75)(H4,59,60,61)/t29-,35-,37+,38+,39-,40-,41-,42+,43+,44-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
XXVZIISVRLUSOV-RJGXNYEZSA-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