Details of the Drug

General Information of Drug (ID: DMD9N12)

Drug Name
BAY 2416964
Synonyms
2242464-44-2; BAY2416964; SCHEMBL20471217; BCP33103; EX-A4271; MFCD32693912; NSC825713; s8995; NSC-825713; BAY-2416964; HY-135829; CS-0114330; BAY-2416964;BAY2416964; ClC1=CC=C(C=C1)C=1C=C(C(N(N=1)C=1C=NN(C=1)C)=O)C(=O)N[C@H](CO)C; (S)-6-(4-Chlorophenyl)-N-(1-hydroxypropan-2-yl)-2-(1-methyl-1H-pyrazol-4-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 387.8
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C18H18ClN5O3
IUPAC Name
6-(4-chlorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
Canonical SMILES
C[C@@H](CO)NC(=O)C1=CC(=NN(C1=O)C2=CN(N=C2)C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H18ClN5O3/c1-11(10-25)21-17(26)15-7-16(12-3-5-13(19)6-4-12)22-24(18(15)27)14-8-20-23(2)9-14/h3-9,11,25H,10H2,1-2H3,(H,21,26)/t11-/m0/s1
InChIKey
YAGSZKAJPHGVOV-NSHDSACASA-N
Cross-matching ID
PubChem CID
135303769
TTD ID
DMVR61

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aryl hydrocarbon receptor (AHR) TT037IE AHR_HUMAN Antagonist [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT04069026) A First-in-Humans Dose Finding Study for an Aryl Hydrocarbon Receptor Inhibitor (AhRi) in Patients With Advanced Cancer. U.S. National Institutes of Health.