NAV

SC45647

Identification

Generic Name
SC45647
DrugBank Accession Number
DB04778
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 330.4246
Monoisotopic: 330.205576096
Chemical Formula
C18H26N4O2
Synonyms
Not Available
External IDs
  • SC 45647
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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
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
PubChem Compound
21158881
PubChem Substance
46508272
ChemSpider
20119232
ChEBI
45412
ZINC
ZINC000019331258
PDBe Ligand
SC5
PDB Entries
1ynk

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 Solubility0.274 mg/mLALOGPS
logP0.5ALOGPS
logP1.64Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)12.19Chemaxon
pKa (Strongest Basic)9.41Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count6Chemaxon
Polar Surface Area102.57 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity96.77 m3·mol-1Chemaxon
Polarizability36.58 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9496
Blood Brain Barrier-0.5567
Caco-2 permeable-0.5373
P-glycoprotein substrateSubstrate0.5138
P-glycoprotein inhibitor INon-inhibitor0.9407
P-glycoprotein inhibitor IINon-inhibitor0.9631
Renal organic cation transporterNon-inhibitor0.8565
CYP450 2C9 substrateNon-substrate0.757
CYP450 2D6 substrateNon-substrate0.7434
CYP450 3A4 substrateNon-substrate0.822
CYP450 1A2 substrateNon-inhibitor0.7733
CYP450 2C9 inhibitorNon-inhibitor0.8373
CYP450 2D6 inhibitorNon-inhibitor0.8188
CYP450 2C19 inhibitorNon-inhibitor0.843
CYP450 3A4 inhibitorNon-inhibitor0.8304
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9364
Ames testNon AMES toxic0.6386
CarcinogenicityNon-carcinogens0.8384
BiodegradationNot ready biodegradable0.724
Rat acute toxicity2.2959 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8562
hERG inhibition (predictor II)Non-inhibitor0.9006
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4i-1892000000-5afdbaf1d0141da34554
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a59-1955000000-7a50c99a049782e9149a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00c4-1933000000-51c69daa30d62058960e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pba-0941000000-72a606ef73d0c68f6d58
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kfx-5900000000-6cd6aa19cf81a3e72256
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-2920000000-245403d22ddebb261cd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udm-2910000000-4df2add6791766d78223
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]-175.91716
predicted
DeepCCS 1.0 (2019)
[M+H]+178.27516
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.31886
predicted
DeepCCS 1.0 (2019)

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52