Details of the Drug

General Information of Drug (ID: DMQM2FH)

Drug Name

RRx-001

Synonyms

RRX-001; 925206-65-1; 2-BROMO-1-(3,3-DINITROAZETIDIN-1-YL)ETHAN-1-ONE; UNII-7RPW6SU9SC; 2-Bromo-1-(3,3-dinitroazetidin-1-yl)ethanone; 7RPW6SU9SC; RRx001; Ethanone, 2-bromo-1-(3,3-dinitro-1-azetidinyl)-; SCHEMBL2249018; CHEMBL3526802; MolPort-044-559-098; EX-A2006; BCP19228; 1-bromoacetyl-3,3-dinitroazetidine; ZINC34805177; s8405; DB12060; CS-5286; HY-16438; AS-53015

Indication

Disease Entry	ICD 11	Status	REF
Small-cell lung cancer	2C25.Y	Phase 3	[1]
Lymphoma	2A80-2A86	Phase 2	[2]
Neuroendocrine cancer	2B72.1	Phase 2	[3]
Non-small-cell lung cancer	2C25.Y	Phase 2	[3]
Ovarian epithelial cancer	2C73	Phase 2	[3]
Anaplastic glioma	2A00.0	Phase 1	[3]
Solid tumour/cancer	2A00-2F9Z	Phase 1	[3]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

268.02

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C5H6BrN3O5
IUPAC Name: 2-bromo-1-(3,3-dinitroazetidin-1-yl)ethanone
Canonical SMILES: C1C(CN1C(=O)CBr)([N+](=O)[O-])[N+](=O)[O-]
InChI: InChI=1S/C5H6BrN3O5/c6-1-4(10)7-2-5(3-7,8(11)12)9(13)14/h1-3H2
InChIKey: JODKFOVZURLVTG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15950826
CAS Number: 925206-65-1
DrugBank ID: DB12060
TTD ID: D0X8TS

Combinatorial Drugs (CBD)

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Repurposed Drugs (RPD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Free radical (FRD)	TT8E7Z0	NOUNIPROTAC	Modulator	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	ClinicalTrials.gov (NCT03699956) RRx-001 Sequentially With a Platinum Doublet or a Platinum Doublet in Third-Line or Beyond in Patients With Small Cell Lung Cancer (REPLATINUM). U.S. National Institutes of Health.
2	ClinicalTrials.gov (NCT02452970) RRx-001 in Second Line Treatment of Advanced Cholangiocarcinoma Prior to Readministration of First-Line Therapy.
3	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
4	Dinitroazetidines are a novel class of anticancer agents and hypoxia-activated radiation sensitizers developed from highly energetic materials. Cancer Res. 2012 May 15;72(10):2600-8.