(2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid

Identification

Name
(2S)-2-(3-Carbamimidamidophenyl)-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
Accession Number
DB07182
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 389.392
Monoisotopic: 389.150443263
Chemical Formula
C19H24N3O4P
InChI Key
HFRHWTYCVGKGIE-UHFFFAOYSA-N
InChI
InChI=1S/C19H24N3O4P/c20-19(21)22-16-10-4-9-15(12-16)17(18(23)24)13-27(25,26)11-5-8-14-6-2-1-3-7-14/h1-4,6-7,9-10,12,17H,5,8,11,13H2,(H,23,24)(H,25,26)(H4,20,21,22)
IUPAC Name
2-{3-[(diaminomethylidene)amino]phenyl}-3-[hydroxy(3-phenylpropyl)phosphoryl]propanoic acid
SMILES
NC(N)=NC1=CC=CC(=C1)C(CP(O)(=O)CCCC1=CC=CC=C1)C(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCarboxypeptidase BNot AvailableHumans
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
23653500
PubChem Substance
99443653
ChemSpider
8348326
PDBe Ligand
606
PDB Entries
2piz

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.00467 mg/mLALOGPS
logP1.51ALOGPS
logP1.93ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)1.9ChemAxon
pKa (Strongest Basic)10.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area139 Å2ChemAxon
Rotatable Bond Count9ChemAxon
Refractivity106.43 m3·mol-1ChemAxon
Polarizability39.38 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption-0.9277
Blood Brain Barrier+0.7039
Caco-2 permeable-0.6713
P-glycoprotein substrateSubstrate0.5696
P-glycoprotein inhibitor INon-inhibitor0.9159
P-glycoprotein inhibitor IINon-inhibitor0.9341
Renal organic cation transporterNon-inhibitor0.7571
CYP450 2C9 substrateNon-substrate0.7158
CYP450 2D6 substrateNon-substrate0.8088
CYP450 3A4 substrateNon-substrate0.7006
CYP450 1A2 substrateNon-inhibitor0.7947
CYP450 2C9 inhibitorNon-inhibitor0.8497
CYP450 2D6 inhibitorNon-inhibitor0.8957
CYP450 2C19 inhibitorNon-inhibitor0.8583
CYP450 3A4 inhibitorNon-inhibitor0.8623
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9801
Ames testNon AMES toxic0.5535
CarcinogenicityNon-carcinogens0.8774
BiodegradationNot ready biodegradable0.9603
Rat acute toxicity2.4407 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8284
hERG inhibition (predictor II)Non-inhibitor0.6761
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Not Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
CPB1
Uniprot ID
P15086
Uniprot Name
Carboxypeptidase B
Molecular Weight
47367.11 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 15:19 / Updated on March 01, 2020 19:53

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Logo pink
Stay in the know!
As part of our commitment to providing the most up-to-date drug information, we will be releasing #DrugBankUpdates with our newly added curated drug pages.
#DrugBankUpdates