4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid
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Identification
- Generic Name
- 4-[3-carboxymethyl-3-(4-phosphonooxy-benzyl)-ureido]-4-[(3-cyclohexyl-propyl)-methyl-carbamoyl]butyric acid
- DrugBank Accession Number
- DB01773
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 571.5571
Monoisotopic: 571.229480963 - Chemical Formula
- C25H38N3O10P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase transforming protein Src Not Available RSV-SR-E - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as glutamic acid and derivatives. These are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Glutamic acid and derivatives
- Alternative Parents
- N-carbamoyl-alpha amino acids and derivatives / Alpha amino acid amides / Phenyl phosphates / Phenoxy compounds / N-acyl amines / Dicarboxylic acids and derivatives / Tertiary carboxylic acid amides / Ureas / Carboxylic acids / Organopnictogen compounds show 4 more
- Substituents
- Alpha-amino acid amide / Aromatic homomonocyclic compound / Aryl phosphate / Aryl phosphomonoester / Benzenoid / Carbonic acid derivative / Carbonyl group / Carboxamide group / Carboxylic acid / Dicarboxylic acid or derivatives show 17 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JSBQUMXQEBZYPW-NRFANRHFSA-N
- InChI
- InChI=1S/C25H38N3O10P/c1-27(15-5-8-18-6-3-2-4-7-18)24(33)21(13-14-22(29)30)26-25(34)28(17-23(31)32)16-19-9-11-20(12-10-19)38-39(35,36)37/h9-12,18,21H,2-8,13-17H2,1H3,(H,26,34)(H,29,30)(H,31,32)(H2,35,36,37)/t21-/m0/s1
- IUPAC Name
- (4S)-4-{[(carboxymethyl)({[4-(phosphonooxy)phenyl]methyl})carbamoyl]amino}-4-[(3-cyclohexylpropyl)(methyl)carbamoyl]butanoic acid
- SMILES
- CN(CCCC1CCCCC1)C(=O)[C@H](CCC(O)=O)NC(=O)N(CC(O)=O)CC1=CC=C(OP(O)(O)=O)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 448585
- PubChem Substance
- 46504571
- ChemSpider
- 395343
- BindingDB
- 50060737
- ChEMBL
- CHEMBL420910
- ZINC
- ZINC000014880066
- PDBe Ligand
- UR2
- PDB Entries
- 1skj
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00321 mg/mL ALOGPS logP 1.86 ALOGPS logP 1.81 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 1.78 Chemaxon pKa (Strongest Basic) -2.5 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 194.01 Å2 Chemaxon Rotatable Bond Count 15 Chemaxon Refractivity 139.39 m3·mol-1 Chemaxon Polarizability 57.06 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.9295 Blood Brain Barrier + 0.5588 Caco-2 permeable - 0.6799 P-glycoprotein substrate Substrate 0.8715 P-glycoprotein inhibitor I Non-inhibitor 0.5466 P-glycoprotein inhibitor II Non-inhibitor 0.9544 Renal organic cation transporter Non-inhibitor 0.7983 CYP450 2C9 substrate Non-substrate 0.612 CYP450 2D6 substrate Non-substrate 0.8062 CYP450 3A4 substrate Substrate 0.5566 CYP450 1A2 substrate Non-inhibitor 0.8624 CYP450 2C9 inhibitor Non-inhibitor 0.668 CYP450 2D6 inhibitor Non-inhibitor 0.8409 CYP450 2C19 inhibitor Non-inhibitor 0.7008 CYP450 3A4 inhibitor Inhibitor 0.5646 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8128 Ames test Non AMES toxic 0.6572 Carcinogenicity Non-carcinogens 0.8464 Biodegradation Not ready biodegradable 0.9304 Rat acute toxicity 2.4811 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6535 hERG inhibition (predictor II) Inhibitor 0.5304
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.17043 predictedDeepCCS 1.0 (2019) [M+H]+ 224.13979 predictedDeepCCS 1.0 (2019) [M+Na]+ 230.17548 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- RSV-SR-E
- Pharmacological action
- Unknown
- General Function
- Non-membrane spanning protein tyrosine kinase activity
- Specific Function
- This phosphoprotein, required for both the initiation and the maintenance of neoplastic transformation, is a protein kinase that catalyzes the phosphorylation of tyrosine residues in vitro.
- Gene Name
- V-SRC
- Uniprot ID
- P63185
- Uniprot Name
- Tyrosine-protein kinase transforming protein Src
- Molecular Weight
- 58952.655 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52