General Information of the Compound
| Compound ID |
CP0372981
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
3-[(3S,6R,9S,12R,15R,21R)-15-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-aminobutyl)-19-(2-amino-2-oxoethyl)-9-[3-(diaminomethylideneamino)propyl]-6-(2-methylpropyl)-2,5,8,11,14,18,20-heptaoxo-1,4,7,10,13,19-hexazabicyclo[19.3.0]tetracosan-12-yl]propanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C61H87FN16O14
|
||||||||||||||||||
| Molecular Weight |
1287.463
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCC(=O)N(CC(N)=O)C(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](CCC(O)=O)NC1=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C61H87FN16O14/c1-5-39(69-34(4)79)52(84)75-46(29-35-17-19-37(62)20-18-35)57(89)76-47(30-36-31-68-40-13-7-6-12-38(36)40)58(90)72-42-21-23-50(81)78(32-49(64)80)60(92)48-16-11-27-77(48)59(91)44(14-8-9-25-63)73-56(88)45(28-33(2)3)74-53(85)41(15-10-26-67-61(65)66)70-55(87)43(71-54(42)86)22-24-51(82)83/h6-7,12-13,17-20,31,33,39,41-48,68H,5,8-11,14-16,21-30,32,63H2,1-4H3,(H2,64,80)(H,69,79)(H,70,87)(H,71,86)(H,72,90)(H,73,88)(H,74,85)(H,75,84)(H,76,89)(H,82,83)(H4,65,66,67)/t39-,41-,42+,43+,44-,45+,46-,47-,48+/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
WUHYTCANFXMBAF-HZYQDETISA-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