NAV

AZD-5991

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

Identification

Generic Name
AZD-5991
DrugBank Accession Number
DB14792
Background

AZD-5991 is under investigation in clinical trial NCT03218683 (Study of AZD5991 in Relapsed or Refractory Haematologic Malignancies.).

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 672.26
Monoisotopic: 671.17916
Chemical Formula
C35H34ClN5O3S2
Synonyms
Not Available
External IDs
  • AZD5991
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AmbroxolThe risk or severity of methemoglobinemia can be increased when AZD-5991 is combined with Ambroxol.
ArticaineThe risk or severity of methemoglobinemia can be increased when AZD-5991 is combined with Articaine.
BenzocaineThe risk or severity of methemoglobinemia can be increased when AZD-5991 is combined with Benzocaine.
Benzyl alcoholThe risk or severity of methemoglobinemia can be increased when AZD-5991 is combined with Benzyl alcohol.
BupivacaineThe risk or severity of methemoglobinemia can be increased when AZD-5991 is combined with Bupivacaine.
Food Interactions
Not Available

Categories

Drug Categories
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
E3T5XXY9HX
CAS number
2143010-83-5
InChI Key
KBQCEQAXHPIRTF-UHFFFAOYSA-N
InChI
InChI=1S/C35H34ClN5O3S2/c1-20-31-29(38-40(20)3)19-45-17-22-15-23(41(4)37-22)18-46-24-14-21-8-5-6-9-25(21)30(16-24)44-13-7-10-26-27-11-12-28(36)32(31)33(27)39(2)34(26)35(42)43/h5-6,8-9,11-12,14-16H,7,10,13,17-19H2,1-4H3,(H,42,43)
IUPAC Name
17-chloro-5,13,14,22-tetramethyl-28-oxa-2,9-dithia-5,6,12,13,22-pentaazaheptacyclo[27.7.1.1^{4,7}.0^{11,15}.0^{16,21}.0^{20,24}.0^{30,35}]octatriaconta-1(36),4(38),6,11,14,16,18,20,23,29(37),30(35),31,33-tridecaene-23-carboxylic acid
SMILES
CN1N=C2CSCC3=NN(C)C(CSC4=CC5=C(C=CC=C5)C(OCCCC5=C(N(C)C6=C5C=CC(Cl)=C6C2=C1C)C(O)=O)=C4)=C3

References

General References
Not Available
ChemSpider
64853683
BindingDB
333146
PDBe Ligand
E4W
PDB Entries
6fs0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1TerminatedTreatmentRelapsed or Refractory Acute Myeloid Leukemia (AML)1
1, 2RecruitingTreatmentPreviously Untreated Acute Myeloid Leukemia1

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 Solubility0.0102 mg/mLALOGPS
logP6.11ALOGPS
logP6.5Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.24Chemaxon
pKa (Strongest Basic)2.01Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area87.1 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity211.66 m3·mol-1Chemaxon
Polarizability69.94 Å3Chemaxon
Number of Rings7Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
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/MSsplash10-00di-0000009000-5bfcbddbf69344c782a0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0089-9000005000-ee2db69ec5a826283517
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000007000-8ce494d73de7527551e4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0000009000-89f2bfa4140d45a9aab6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000004000-d8882c2360a08bfbc4c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0000089000-6e73db6889eaf53f1249
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Drug created at May 20, 2019 14:27 / Updated at June 12, 2020 16:53