Details of the Drug

General Information of Drug (ID: DM8V0UL)

Drug Name

ASP-9521

Indication

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

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

330.4

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C19H26N2O3
IUPAC Name: [4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
Canonical SMILES: CC(C)(CC1CCN(CC1)C(=O)C2=CC3=C(N2)C=CC(=C3)OC)O
InChI: InChI=1S/C19H26N2O3/c1-19(2,23)12-13-6-8-21(9-7-13)18(22)17-11-14-10-15(24-3)4-5-16(14)20-17/h4-5,10-11,13,20,23H,6-9,12H2,1-3H3
InChIKey: OXSCPDKUZWPWFR-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrodiol dehydrogenase type I (AKR1C3)	TT5ZWB6	AK1C3_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Prostate

The Studied Disease

Prostate cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Dihydrodiol dehydrogenase type I (AKR1C3)	DTT	AKR1C3	4.06E-01	1.39	0.74

Molecular Expression Atlas (MEA)

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References

1	ClinicalTrials.gov (NCT01352208) Phase I/II Study of ASP9521 in Castrate-Resistant Prostate Cancer (CRPC) Patients. U.S. National Institutes of Health.
2	Safety, tolerability and anti-tumour activity of the androgen biosynthesis inhibitor ASP9521 in patients with metastatic castration-resistant prostate cancer: multi-centre phase I/II study. Invest New Drugs. 2014 Oct;32(5):995-1004.