NAV

EM-1745

Identification

Generic Name
EM-1745
DrugBank Accession Number
DB02323
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 677.8301
Monoisotopic: 677.378849011
Chemical Formula
C37H51N5O7
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UEstradiol 17-beta-dehydrogenase 1Not 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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Steroids and steroid derivatives
Sub Class
Steroidal glycosides
Direct Parent
Steroidal glycosides
Alternative Parents
Estrogens and derivatives / 3-hydroxysteroids / 17-hydroxysteroids / Purine nucleosides / Phenanthrenes and derivatives / Glycosylamines / Tetralins / 6-aminopurines / Pentoses / Aminopyrimidines and derivatives
show 17 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 17-hydroxysteroid / 3-hydroxysteroid / 6-aminopurine / Alcohol / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle
show 37 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
CKSDYJASHNGOOS-KTXOUVACSA-N
InChI
InChI=1S/C37H51N5O7/c1-37-15-14-25-24-13-11-23(43)16-21(24)10-12-26(25)27(37)17-22(33(37)47)8-6-4-2-3-5-7-9-29(44)48-18-28-31(45)32(46)36(49-28)42-20-41-30-34(38)39-19-40-35(30)42/h11,13,16,19-20,22,25-28,31-33,36,43,45-47H,2-10,12,14-15,17-18H2,1H3,(H2,38,39,40)/t22-,25+,26+,27-,28+,31+,32+,33-,36+,37-/m0/s1
IUPAC Name
[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl 9-[(1S,2S,3aS,3bR,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl]nonanoate
SMILES
[H][C@]1(CCCCCCCCC(=O)OC[C@@]2([H])O[C@@]([H])(N3C=NC4=C(N)N=CN=C34)[C@]([H])(O)[C@]2([H])O)C[C@@]2([H])[C@]3([H])CCC4=CC(O)=CC=C4[C@@]3([H])CC[C@]2(C)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
446201
PubChem Substance
46508185
ChemSpider
393620
BindingDB
50179201
ChEMBL
CHEMBL371948
ZINC
ZINC000024617412
PDBe Ligand
HYC
PDB Entries
1i5r

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 Solubility0.00559 mg/mLALOGPS
logP4.29ALOGPS
logP4.92Chemaxon
logS-5.1ALOGPS
pKa (Strongest Acidic)10.32Chemaxon
pKa (Strongest Basic)3.94Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count10Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area186.07 Å2Chemaxon
Rotatable Bond Count13Chemaxon
Refractivity182.55 m3·mol-1Chemaxon
Polarizability76.88 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8893
Blood Brain Barrier-0.6808
Caco-2 permeable-0.7176
P-glycoprotein substrateSubstrate0.7346
P-glycoprotein inhibitor INon-inhibitor0.8176
P-glycoprotein inhibitor IINon-inhibitor0.8268
Renal organic cation transporterNon-inhibitor0.908
CYP450 2C9 substrateNon-substrate0.8161
CYP450 2D6 substrateNon-substrate0.8253
CYP450 3A4 substrateSubstrate0.6167
CYP450 1A2 substrateNon-inhibitor0.7966
CYP450 2C9 inhibitorNon-inhibitor0.8056
CYP450 2D6 inhibitorNon-inhibitor0.848
CYP450 2C19 inhibitorNon-inhibitor0.7327
CYP450 3A4 inhibitorNon-inhibitor0.5888
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6937
Ames testNon AMES toxic0.6536
CarcinogenicityNon-carcinogens0.9231
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6382 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.994
hERG inhibition (predictor II)Non-inhibitor0.6945
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/MSsplash10-004i-0040009000-44401079b0775fa807f1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0210009000-e29b90b392d7ced3e44b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-029l-0594017000-c122202e93f1f5eb8e63
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0560-2910706000-778f9b3c0571f0ff9e45
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0901121000-905ae7186546bee70c2c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900200000-a17d1570fe98576c672e
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-254.7449
predicted
DeepCCS 1.0 (2019)
[M+H]+256.46866
predicted
DeepCCS 1.0 (2019)
[M+Na]+262.79758
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Estradiol 17-beta-dehydrogenase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Testosterone dehydrogenase (nad+) activity
Specific Function
Favors the reduction of estrogens and androgens. Also has 20-alpha-HSD activity. Uses preferentially NADH.
Gene Name
HSD17B1
Uniprot ID
P14061
Uniprot Name
Estradiol 17-beta-dehydrogenase 1
Molecular Weight
34949.715 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]

Drug created at June 13, 2005 13:24 / Updated at July 02, 2020 13:15