NAV

BX-528

Identification

Generic Name
BX-528
DrugBank Accession Number
DB07136
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 496.557
Monoisotopic: 496.179694
Chemical Formula
C23H33N2O6PS
Synonyms
Not Available
External IDs
  • BX-528
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Pharmacology

Indication

Not Available

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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

Adverse Effects
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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 phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenylmethylamines
Direct Parent
Phenylmethylamines
Alternative Parents
Benzylamines / Aralkylamines / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organophosphorus compounds
show 4 more
Substituents
Amine / Amino acid / Amino acid or derivatives / Aminosulfonyl compound / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Carbonyl group / Carboxylic acid / Carboxylic acid derivative
show 18 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
60045PL22T
CAS number
607837-17-2
InChI Key
WFFOOKSVFDUPDH-FCHUYYIVSA-N
InChI
InChI=1S/C23H33N2O6PS/c1-17(2)22(25-33(30,31)13-7-11-18-8-4-3-5-9-18)32(28,29)16-21(23(26)27)20-12-6-10-19(14-20)15-24/h3-6,8-10,12,14,17,21-22,25H,7,11,13,15-16,24H2,1-2H3,(H,26,27)(H,28,29)/t21-,22+/m0/s1
IUPAC Name
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-(3-phenylpropanesulfonamido)propyl]phosphoryl}propanoic acid
SMILES
CC(C)[C@H](NS(=O)(=O)CCCC1=CC=CC=C1)P(O)(=O)C[C@H](C(O)=O)C1=CC=CC(CN)=C1

References

General References
Not Available
PubChem Compound
11705956
PubChem Substance
99443607
ChemSpider
9880679
ZINC
ZINC000016052370
PDBe Ligand
528
PDB Entries
2piy

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.122 mg/mLALOGPS
logP-0.43ALOGPS
logP1.2Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)1.52Chemaxon
pKa (Strongest Basic)9.24Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area146.79 Å2Chemaxon
Rotatable Bond Count12Chemaxon
Refractivity128.41 m3·mol-1Chemaxon
Polarizability50.67 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9444
Blood Brain Barrier+0.6809
Caco-2 permeable-0.6838
P-glycoprotein substrateSubstrate0.5261
P-glycoprotein inhibitor INon-inhibitor0.8914
P-glycoprotein inhibitor IINon-inhibitor0.9935
Renal organic cation transporterNon-inhibitor0.9058
CYP450 2C9 substrateNon-substrate0.7238
CYP450 2D6 substrateNon-substrate0.8015
CYP450 3A4 substrateNon-substrate0.5653
CYP450 1A2 substrateNon-inhibitor0.8895
CYP450 2C9 inhibitorNon-inhibitor0.8753
CYP450 2D6 inhibitorNon-inhibitor0.9088
CYP450 2C19 inhibitorNon-inhibitor0.8582
CYP450 3A4 inhibitorNon-inhibitor0.8101
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9459
Ames testNon AMES toxic0.7076
CarcinogenicityNon-carcinogens0.8216
BiodegradationNot ready biodegradable0.9748
Rat acute toxicity2.3128 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9345
hERG inhibition (predictor II)Non-inhibitor0.765
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-0401900000-503f9e9e5d0370536f20
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0001900000-f5b1474520e875931182
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-01pa-3970100000-f7691c8903e3df2dfbcb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pyi-1923500000-4fd3fd92cfad1163afae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-9811100000-cebd7500b1f9943fcf34
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-7911200000-81a41020e896056397a2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-202.1845
predicted
DeepCCS 1.0 (2019)
[M+H]+204.15138
predicted
DeepCCS 1.0 (2019)
[M+Na]+210.06427
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carboxypeptidase B
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. [Article]

Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52