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]
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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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.