(2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide)
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Identification
- Generic Name
- (2S,2'S)-2,2'-(1,2-Hydrazinediylbis{methylene[(2S)-1-oxo-2,1-hexanediyl]imino})bis(6-amino-N-phenylhexanamide)
- DrugBank Accession Number
- DB03648
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 694.966
Monoisotopic: 694.489402508 - Chemical Formula
- C38H62N8O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFormylmethionine deformylase, putative Not Available Plasmodium falciparum (isolate 3D7) - 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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YFMXWONORHSZEM-DDOVKQMLSA-N
- InChI
- InChI=1S/C38H62N8O4/c1-3-5-17-29(35(47)45-33(23-13-15-25-39)37(49)43-31-19-9-7-10-20-31)27-41-42-28-30(18-6-4-2)36(48)46-34(24-14-16-26-40)38(50)44-32-21-11-8-12-22-32/h7-12,19-22,29-30,33-34,41-42H,3-6,13-18,23-28,39-40H2,1-2H3,(H,43,49)(H,44,50)(H,45,47)(H,46,48)/t29-,30+,33-,34-/m0/s1
- IUPAC Name
- (2S)-6-amino-2-[(2R)-2-({2-[(2S)-2-{[(1S)-5-amino-1-(phenylcarbamoyl)pentyl]carbamoyl}-2-butylethyl]hydrazin-1-yl}methyl)hexanamido]-N-phenylhexanamide
- SMILES
- [H]N([H])CCCC[C@H](N([H])C(=O)[C@@H](CCCC)CN([H])N([H])C[C@@H](CCCC)C(=O)N([H])[C@@H](CCCCN([H])[H])C(=O)N([H])C1=CC=CC=C1)C(=O)N([H])C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rl4
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 0.00414 mg/mL ALOGPS logP 2.29 ALOGPS logP 4.13 Chemaxon logS -5.2 ALOGPS pKa (Strongest Acidic) 12.44 Chemaxon pKa (Strongest Basic) 10.5 Chemaxon Physiological Charge 2 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 8 Chemaxon Polar Surface Area 192.5 Å2 Chemaxon Rotatable Bond Count 27 Chemaxon Refractivity 223.32 m3·mol-1 Chemaxon Polarizability 80.3 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 + 0.9565 Blood Brain Barrier + 0.6538 Caco-2 permeable - 0.6123 P-glycoprotein substrate Substrate 0.7541 P-glycoprotein inhibitor I Non-inhibitor 0.5586 P-glycoprotein inhibitor II Non-inhibitor 0.9411 Renal organic cation transporter Non-inhibitor 0.903 CYP450 2C9 substrate Non-substrate 0.8592 CYP450 2D6 substrate Non-substrate 0.7791 CYP450 3A4 substrate Non-substrate 0.6173 CYP450 1A2 substrate Non-inhibitor 0.8866 CYP450 2C9 inhibitor Non-inhibitor 0.7979 CYP450 2D6 inhibitor Non-inhibitor 0.8745 CYP450 2C19 inhibitor Non-inhibitor 0.687 CYP450 3A4 inhibitor Non-inhibitor 0.7845 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9301 Ames test Non AMES toxic 0.5412 Carcinogenicity Carcinogens 0.524 Biodegradation Not ready biodegradable 0.9891 Rat acute toxicity 2.3957 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.939 hERG inhibition (predictor II) Non-inhibitor 0.6369
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Targets
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1. DetailsFormylmethionine deformylase, putative
- Kind
- Protein
- Organism
- Plasmodium falciparum (isolate 3D7)
- Pharmacological action
- Unknown
- General Function
- Peptide deformylase activity
- Specific Function
- Removes the formyl group from the N-terminal Met of newly synthesized proteins.
- Gene Name
- Not Available
- Uniprot ID
- Q8I372
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 28393.87 Da
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52