Details of the Drug

General Information of Drug (ID: DM2DHJS)

Drug Name

ONC1-13B

Indication

Disease Entry	ICD 11	Status	REF
Prostate cancer	2C82.0	Phase 1/2	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

492.4

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C22H16F4N4O3S
IUPAC Name: 4-[(5R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-4-oxo-2-sulfanylidene-7-oxa-1,3-diazaspiro[4.4]nonan-1-yl]-2-fluoro-N-methylbenzamide
Canonical SMILES: CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)[C@]23CCOC3)C4=CC(=C(C=C4)C#N)C(F)(F)F)F
InChI: InChI=1S/C22H16F4N4O3S/c1-28-18(31)15-5-4-14(9-17(15)23)30-20(34)29(19(32)21(30)6-7-33-11-21)13-3-2-12(10-27)16(8-13)22(24,25)26/h2-5,8-9H,6-7,11H2,1H3,(H,28,31)/t21-/m1/s1
InChIKey: QKKPJFTYJCXESR-OAQYLSRUSA-N

Cross-matching ID

PubChem CID: 77461273
TTD ID: D03CVT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Androgen receptor (AR)	TTS64P2	ANDR_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Prostate cancer

ICD Disease Classification

2C82.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Androgen receptor (AR)	DTT	AR	2.13E-01	-0.07	-0.11

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800039208)
2	Preclinical Development of ONC1-13B, Novel Antiandrogen for Prostate Cancer Treatment. J Cancer. 2014 Jan 21;5(2):133-42.
3	Dehydroepiandrosterone, glucose-6-phosphate dehydrogenase, and longevity. Ageing Res Rev. 2004 Apr;3(2):171-87.
4	Androgen receptor as a target in androgen-independent prostate cancer. Urology. 2002 Sep;60(3 Suppl 1):132-8; discussion 138-9.
5	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
6	Molecular mechanism of androgen action. Trends Endocrinol Metab. 1998 Oct 1;9(8):317-24.
7	Ouellet M, Percival MD: Effect of inhibitor time-dependency on selectivity towards cyclooxygenase isoforms. Biochem J. 1995 Feb 15;306 ( Pt 1):247-51.
8	Androgen receptor overexpression induces tamoxifen resistance in human breast cancer cells. Breast Cancer Res Treat. 2010 May;121(1):1-11.
9	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
10	2018 FDA drug approvals.Nat Rev Drug Discov. 2019 Feb;18(2):85-89.
11	CX3CR1 is expressed by prostate epithelial cells and androgens regulate the levels of CX3CL1/fractalkine in the bone marrow: potential role in prostate cancer bone tropism. Cancer Res. 2008 Mar 15;68(6):1715-22.
12	Expression of androgen receptor on fibroblast and hepatocyte of rats after deep second-degree burn caused by scalding. Sichuan Da Xue Xue Bao Yi Xue Ban. 2005 May;36(3):362-4.