General Information of the Compound
| Compound ID |
CP0373826
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-(4-benzoylphenyl)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Synonyms |
CHEMBL1076603
[Sar1,Bpa3]AngII
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C60H75N13O11
|
||||||||||||||||||
| Molecular Weight |
1154.34
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(cc1)C(=O)c1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C60H75N13O11/c1-4-36(2)51(57(81)70-47(32-42-33-64-35-66-42)58(82)73-28-12-18-49(73)56(80)71-48(59(83)84)31-37-13-7-5-8-14-37)72-55(79)46(30-39-21-25-43(74)26-22-39)69-54(78)45(29-38-19-23-41(24-20-38)52(76)40-15-9-6-10-16-40)68-53(77)44(67-50(75)34-63-3)17-11-27-65-60(61)62/h5-10,13-16,19-26,33,35-36,44-49,51,63,74H,4,11-12,17-18,27-32,34H2,1-3H3,(H,64,66)(H,67,75)(H,68,77)(H,69,78)(H,70,81)(H,71,80)(H,72,79)(H,83,84)(H4,61,62,65)/t36-,44-,45-,46-,47-,48-,49-,51-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
PXNIGPMZOUUXMA-FSKISDTGSA-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
Clinical Information about the Compound