SC45647
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Identification
- Generic Name
- SC45647
- DrugBank Accession Number
- DB04778
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 330.4246
Monoisotopic: 330.205576096 - Chemical Formula
- C18H26N4O2
- Synonyms
- Not Available
- External IDs
- SC 45647
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- 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
- Phenylalkylamines / Benzylamines / Secondary alkylarylamines / Orthocarboxylic acid derivatives / Ortho amides / Dialkylamines / Carbonyl hydrates / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Amine / Aralkylamine / Aromatic homomonocyclic compound / Benzylamine / Carbonyl hydrate / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound / Organooxygen compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- aldehyde hydrate, tetraamine (CHEBI:45412)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- LPSXGZAUAOMRNU-FZKQIMNGSA-N
- InChI
- InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
- IUPAC Name
- 2-{[(R)-{[4-(aminomethyl)phenyl]amino}({[(1R)-1-phenylethyl]amino})methyl]amino}ethane-1,1-diol
- SMILES
- C[C@@H](N[C@@H](NCC(O)O)NC1=CC=C(CN)C=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1ynk
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 0.274 mg/mL ALOGPS logP 0.5 ALOGPS logP 1.64 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) 12.19 Chemaxon pKa (Strongest Basic) 9.41 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 102.57 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 96.77 m3·mol-1 Chemaxon Polarizability 36.58 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9496 Blood Brain Barrier - 0.5567 Caco-2 permeable - 0.5373 P-glycoprotein substrate Substrate 0.5138 P-glycoprotein inhibitor I Non-inhibitor 0.9407 P-glycoprotein inhibitor II Non-inhibitor 0.9631 Renal organic cation transporter Non-inhibitor 0.8565 CYP450 2C9 substrate Non-substrate 0.757 CYP450 2D6 substrate Non-substrate 0.7434 CYP450 3A4 substrate Non-substrate 0.822 CYP450 1A2 substrate Non-inhibitor 0.7733 CYP450 2C9 inhibitor Non-inhibitor 0.8373 CYP450 2D6 inhibitor Non-inhibitor 0.8188 CYP450 2C19 inhibitor Non-inhibitor 0.843 CYP450 3A4 inhibitor Non-inhibitor 0.8304 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9364 Ames test Non AMES toxic 0.6386 Carcinogenicity Non-carcinogens 0.8384 Biodegradation Not ready biodegradable 0.724 Rat acute toxicity 2.2959 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8562 hERG inhibition (predictor II) Non-inhibitor 0.9006
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-1892000000-5afdbaf1d0141da34554 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a59-1955000000-7a50c99a049782e9149a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00c4-1933000000-51c69daa30d62058960e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0pba-0941000000-72a606ef73d0c68f6d58 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0kfx-5900000000-6cd6aa19cf81a3e72256 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2920000000-245403d22ddebb261cd7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udm-2910000000-4df2add6791766d78223 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.91716 predictedDeepCCS 1.0 (2019) [M+H]+ 178.27516 predictedDeepCCS 1.0 (2019) [M+Na]+ 185.31886 predictedDeepCCS 1.0 (2019)
Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52