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
Logarithm of the Partition Coefficient (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]
Molecular Interaction Atlas (MIA) 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) 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.