I5B2
AlkaPlorer ID: AK042630
Synonym: 'I5B2'
IUPAC Name: [(1R)-2-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
Structure
SMILES: CN[C@H](C(O)=N[C@@H](CC1=CC=C(O)C=C1)C(O)=N[C@@H](CC1=CC=C(O)C=C1)P(=O)(O)O)C(C)C
InChI: InChI=1S/C23H32N3O7P/c1-14(2)21(24-3)23(30)25-19(12-15-4-8-17(27)9-5-15)22(29)26-20(34(31,32)33)13-16-6-10-18(28)11-7-16/h4-11,14,19-21,24,27-28H,12-13H2,1-3H3,(H,25,30)(H,26,29)(H2,31,32,33)/t19-,20+,21-/m0/s1
InChIKey: AFAFFSSNAUKMNO-HBMCJLEFSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 493.4970000000002
TPSA？: 175.2
MolLogP？: 2.9124000000000017
Number of H-Donors: 7
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Angiotensin-converting enzyme | IC50 | 52.0 | nM | 10.1021/ml4004588 |
| Homo sapiens | Angiotensin-converting enzyme | IC50 | 54.0 | nM | 10.1021/ml4004588 |
| Homo sapiens | Angiotensin-converting enzyme | Ki | nan | None | 10.1021/ml4004588 |
| Oryctolagus cuniculus | Angiotensin-converting enzyme | IC50 | 140.0 | nM | 10.1021/ml4004588 |