NAV

LY-377604

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
LY-377604
DrugBank Accession Number
DB12858
Background

Ly377604 has been used in trials studying the treatment of Obesity.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 524.621
Monoisotopic: 524.242355526
Chemical Formula
C31H32N4O4
Synonyms
Not Available
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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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as carbazoles. These are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Indoles and derivatives
Sub Class
Carbazoles
Direct Parent
Carbazoles
Alternative Parents
Diarylethers / Amphetamines and derivatives / Indoles / Phenylpropanes / Nicotinamides / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Aralkylamines / Heteroaromatic compounds
show 9 more
Substituents
1,2-aminoalcohol / Alcohol / Alkyl aryl ether / Amine / Amino acid or derivatives / Amphetamine or derivatives / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid
show 26 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
OCC6TB3P6K
CAS number
204592-94-9
InChI Key
RBSGUQYXRDKPAE-QFIPXVFZSA-N
InChI
InChI=1S/C31H32N4O4/c1-31(2,16-20-10-13-23(14-11-20)39-28-15-12-21(17-33-28)30(32)37)34-18-22(36)19-38-27-9-5-8-26-29(27)24-6-3-4-7-25(24)35-26/h3-15,17,22,34-36H,16,18-19H2,1-2H3,(H2,32,37)/t22-/m0/s1
IUPAC Name
6-[4-(2-{[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}-2-methylpropyl)phenoxy]pyridine-3-carboxamide
SMILES
CC(C)(CC1=CC=C(OC2=CC=C(C=N2)C(N)=O)C=C1)NC[C@H](O)COC1=CC=CC2=C1C1=C(N2)C=CC=C1

References

General References
Not Available
PubChem Compound
9849699
PubChem Substance
347829017
ChemSpider
8025412
BindingDB
50379086
ChEMBL
CHEMBL2012520
ZINC
ZINC000002005848

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000366 mg/mLALOGPS
logP4.38ALOGPS
logP4.38Chemaxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.37Chemaxon
pKa (Strongest Basic)9.5Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area122.49 Å2Chemaxon
Rotatable Bond Count11Chemaxon
Refractivity150.52 m3·mol-1Chemaxon
Polarizability57.81 Å3Chemaxon
Number of Rings5Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-0130090000-89170147a4e9f867268d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ac0-0321390000-5f3ef39ab3831b088dcd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ar0-0193020000-32b99009d78ee1c724fd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0900000000-d538664e799da7f95c52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00aj-0290200000-626a7ed9da55cf4365eb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-4901120000-5a896c9e22bd831c0178
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-257.7744244
predicted
DarkChem Lite v0.1.0
[M-H]-216.82793
predicted
DeepCCS 1.0 (2019)
[M+H]+258.2315244
predicted
DarkChem Lite v0.1.0
[M+H]+219.15666
predicted
DeepCCS 1.0 (2019)
[M+Na]+257.7349244
predicted
DarkChem Lite v0.1.0
[M+Na]+225.0692
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:46 / Updated at June 12, 2020 16:53