Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide
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Identification
- Generic Name
- Nα-[(2S)-2-{[(S)-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide
- DrugBank Accession Number
- DB04318
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 694.7557
Monoisotopic: 694.29202164 - Chemical Formula
- C39H43N4O6P
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UStromelysin-3 Not Available Humans - 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 n-acyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- N-acyl-alpha amino acids and derivatives
- Alternative Parents
- Tryptamines and derivatives / 3-alkylindoles / Benzyloxycarbonyls / Substituted pyrroles / N-acyl amines / Carbamate esters / Heteroaromatic compounds / Secondary carboxylic acid amides / Primary carboxylic acid amides / Organic carbonic acids and derivatives show 7 more
- Substituents
- 3-alkylindole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzyloxycarbonyl / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Carboxamide group / Fatty acyl show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YQEMFOGNUTYMTJ-JNBVYXHXSA-N
- InChI
- InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1
- IUPAC Name
- [(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl][(2S)-2-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-2-(3-phenylpropyl)ethyl]phosphinic acid
- SMILES
- [H]N([H])C(=O)[C@H](CC1=CN([H])C2=CC=CC=C12)N([H])C(=O)[C@H](CCCC1=CC=CC=C1)CP(O)(=O)[C@@H](CC1=CC=CC=C1)N([H])C(=O)OCC1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446143
- PubChem Substance
- 46504852
- ChemSpider
- 393578
- ZINC
- ZINC000026576087
- PDBe Ligand
- RXP
- PDB Entries
- 1hv5
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 0.000359 mg/mL ALOGPS logP 4.02 ALOGPS logP 5.79 Chemaxon logS -6.3 ALOGPS pKa (Strongest Acidic) 1.54 Chemaxon pKa (Strongest Basic) -1.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 163.61 Å2 Chemaxon Rotatable Bond Count 18 Chemaxon Refractivity 192.79 m3·mol-1 Chemaxon Polarizability 73.5 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.628 Blood Brain Barrier + 0.6648 Caco-2 permeable - 0.7693 P-glycoprotein substrate Substrate 0.6154 P-glycoprotein inhibitor I Non-inhibitor 0.8523 P-glycoprotein inhibitor II Non-inhibitor 0.9836 Renal organic cation transporter Non-inhibitor 0.8776 CYP450 2C9 substrate Non-substrate 0.826 CYP450 2D6 substrate Non-substrate 0.8021 CYP450 3A4 substrate Non-substrate 0.5653 CYP450 1A2 substrate Non-inhibitor 0.8086 CYP450 2C9 inhibitor Non-inhibitor 0.7826 CYP450 2D6 inhibitor Non-inhibitor 0.8724 CYP450 2C19 inhibitor Non-inhibitor 0.7022 CYP450 3A4 inhibitor Non-inhibitor 0.6146 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.778 Ames test Non AMES toxic 0.6681 Carcinogenicity Non-carcinogens 0.9276 Biodegradation Not ready biodegradable 0.9918 Rat acute toxicity 2.4732 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.959 hERG inhibition (predictor II) Non-inhibitor 0.5811
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 225.95238 predictedDeepCCS 1.0 (2019) [M+H]+ 227.7773 predictedDeepCCS 1.0 (2019) [M+Na]+ 233.43033 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsStromelysin-3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- May play an important role in the progression of epithelial malignancies.
- Gene Name
- MMP11
- Uniprot ID
- P24347
- Uniprot Name
- Stromelysin-3
- Molecular Weight
- 54589.395 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52