[2-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid

Details

• Internal ID: 8695f1ce-aec7-4869-8e4a-87241123c537
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: [2-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
• SMILES (Canonical): CC(C)C(C(=O)NC(CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)P(=O)(O)O)NC
• SMILES (Isomeric): CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NC(CC2=CC=C(C=C2)O)P(=O)(O)O)NC
• 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
• InChI Key: AFAFFSSNAUKMNO-YSTUSHMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₂N₃O₇P
• Molecular Weight: 493.50 g/mol
• Exact Mass: 493.19778737 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -0.90

Synonyms

• 93768-49-1
• [2-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]propanoyl]amino]ethyl]phosphonic acid
• DTXSID20918133
• I5-B2
• AKOS040746910
• L-Tyrosinamide, N-methyl-L-valyl-N-(2-(4-hydroxyphenyl)-1-phosphonoethyl)-
• N-[1-Hydroxy-3-(4-hydroxyphenyl)-1-{[2-(4-hydroxyphenyl)-1-phosphonoethyl]imino}propan-2-yl]-3-methyl-2-(methylamino)butanimidic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1808	P12821	Angiotensin-converting enzyme	52 nM	IC50	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.17%	98.95%
CHEMBL3837	P07711	Cathepsin L	96.20%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.13%	94.45%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.63%	89.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.58%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.21%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	88.94%	93.10%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.19%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.05%	99.17%
CHEMBL2514	O95665	Neurotensin receptor 2	88.02%	100.00%
CHEMBL301	P24941	Cyclin-dependent kinase 2	87.60%	91.23%
CHEMBL4072	P07858	Cathepsin B	86.97%	93.67%
CHEMBL1255126	O15151	Protein Mdm4	85.14%	90.20%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.46%	90.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.41%	97.23%
CHEMBL3308	P55212	Caspase-6	82.97%	97.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.28%	95.56%
CHEMBL1944	P08473	Neprilysin	81.96%	92.63%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.89%	93.56%
CHEMBL3891	P07384	Calpain 1	81.41%	93.04%
CHEMBL3663	P62993	Growth factor receptor-bound protein 2	80.98%	90.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.20%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 125070
• LOTUS: LTS0211023
• wikiData: Q82890057