NAV

Xevinapant

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

Identification

Generic Name
Xevinapant
DrugBank Accession Number
DB16305
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 561.727
Monoisotopic: 561.331504885
Chemical Formula
C32H43N5O4
Synonyms
  • (5S,8S, 10aR)-N-benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5] diazocine-8-carboxyamide
  • Iap inhibitor at-406
  • PYRROLO(1,2-A)(1,5)DIAZOCINE-8-CARBOXAMIDE, N-(DIPHENYLMETHYL)DECAHYDRO-5-(((2S)-2-(METHYLAMINO)-1-OXOPROPYL)AMINO)-3-(3-METHYL-1-OXOBUTYL)-6-OXO-, (5S,8S,10AR)-
  • Xevinapant
External IDs
  • AT-406
  • D-1143
  • Debio 1143
  • DEBIO-1143
  • SM-406
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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
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
N65WC8PXDD
CAS number
1071992-99-8
InChI Key
LSXUTRRVVSPWDZ-MKKUMYSQSA-N
InChI
InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
IUPAC Name
(5S,8S,10aR)-N-(diphenylmethyl)-5-[(2S)-2-(methylamino)propanamido]-3-(3-methylbutanoyl)-6-oxo-decahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
SMILES
[H][C@]12CC[C@H](N1C(=O)[C@H](CN(CC2)C(=O)CC(C)C)NC(=O)[C@H](C)NC)C(=O)NC(C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
28424114
BindingDB
50393505
ChEMBL
CHEMBL2158051
ZINC
ZINC000043208643

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3Active Not RecruitingTreatmentSquamous Cell Carcinoma of the Head and Neck (SCCHN)1
3RecruitingTreatmentHead And Neck Cancer1
3RecruitingTreatmentSquamous Cell Carcinoma of the Head and Neck (SCCHN)1
2Not Yet RecruitingTreatmentHypopharyngeal Squamous Cell Carcinoma / Laryngeal Squamous Cell Carcinoma / Oropharyngeal Squamous Cell Carcinoma / Squamous Cell Carcinoma of the Head and Neck (SCCHN) / Squamous Cell Carcinoma of the Oral Cavity / Stage III Cutaneous Squamous Cell Carcinoma of the Head and Neck AJCC v8 / Stage III Hypopharyngeal Carcinoma AJCC v8 / Stage III Laryngeal Cancer AJCC v8 / Stage III Lip and Oral Cavity Cancer AJCC v8 / Stage III Oropharyngeal (p16-Negative) Carcinoma AJCC v8 / Stage IV Cutaneous Squamous Cell Carcinoma of the Head and Neck AJCC v8 / Stage IV Hypopharyngeal Carcinoma AJCC v8 / Stage IV Laryngeal Cancer AJCC v8 / Stage IV Lip and Oral Cavity Cancer AJCC v8 / Stage IV Oropharyngeal (p16-Negative) Carcinoma AJCC v81
2RecruitingTreatmentLocally advanced Squamous cell carcinoma of head and neck1

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 Solubility0.0344 mg/mLALOGPS
logP2.22ALOGPS
logP2.25Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)12.18Chemaxon
pKa (Strongest Basic)8.6Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area110.85 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity157.05 m3·mol-1Chemaxon
Polarizability61.95 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
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/MSsplash10-03di-0000390000-a0befc66c6ed7cebb306
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0000390000-e32eace77bfcb9f577fb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-2006890000-93e2c1cd7163e0817222
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-0004890000-8b9298b9ddfedb8d8e1c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02t9-1922540000-5638ba9e82d4031d95d1
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01qa-1119320000-819b024d6c3dc8dbc689
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-263.5397878
predicted
DarkChem Lite v0.1.0
[M+H]+265.0254878
predicted
DarkChem Lite v0.1.0
[M+Na]+264.2310878
predicted
DarkChem Lite v0.1.0

Drug created at December 15, 2020 18:18 / Updated at July 18, 2023 22:58