2-{3-carbamoyl-2-[(5-oxopyrrolidin-2-yl)formamido]propanamido}-3-(1H-indol-3-yl)propanoic acid
AlkaPlorer ID: AK487220
Synonym: None
IUPAC Name: (2S)-2-[[(2S)-4-amino-4-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Structure
SMILES: N=C(O)C[C@H](N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O
InChI: InChI=1S/C20H23N5O6/c21-16(26)8-14(24-18(28)13-5-6-17(27)23-13)19(29)25-15(20(30)31)7-10-9-22-12-4-2-1-3-11(10)12/h1-4,9,13-15,22H,5-8H2,(H2,21,26)(H,23,27)(H,24,28)(H,25,29)(H,30,31)/t13-,14-,15-/m0/s1
InChIKey: PEKCKCSKJLOOLM-KKUMJFAQSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Ovophis okinavensis | Ovophis | Viperidae | Squamata | Lepidosauria | Chordata | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 429.43300000000016
TPSA？: 194.94
MolLogP？: 2.489469999999999
Number of H-Donors: 7
Number of H-Acceptors: 5
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Integrin alpha-IIb/beta-3 | IC50 | 12500.0 | nM | 10.1016/j.ejmech.2015.07.016 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1016/j.ejmech.2015.07.016 |
| Oryctolagus cuniculus | Integrin alpha-IIb/beta-3 | IC50 | 500000.0 | nM | 10.1016/j.ejmech.2015.07.016 |
| Oryctolagus cuniculus | Integrin alpha-IIb/beta-3 | Inhibition | 21.36 | % | 10.1016/j.ejmech.2015.07.016 |
| Oryctolagus cuniculus | Integrin alpha-IIb/beta-3 | Inhibition | 38.7 | % | 10.1016/j.ejmech.2015.07.016 |
| Rattus norvegicus | Rattus norvegicus | Activity | nan | None | 10.1016/j.ejmech.2015.07.016 |