1-[(1-methylpyrazol-3-yl)methyl]-3-[(1-methylpyrazol-4-yl)methyl]-2,4-dioxo-N-[1-(trideuteriomethyl)cyclopropyl]quinazoline-6-sulfonamide

ID: ALA4459166

Chembl Id: CHEMBL4459166

PubChem CID: 155526343

Max Phase: Preclinical

Molecular Formula: C22H25N7O4S

Molecular Weight: 483.55

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  [2H]C([2H])([2H])C1(NS(=O)(=O)c2ccc3c(c2)c(=O)n(Cc2cnn(C)c2)c(=O)n3Cc2ccn(C)n2)CC1

Standard InChI:  InChI=1S/C22H25N7O4S/c1-22(7-8-22)25-34(32,33)17-4-5-19-18(10-17)20(30)29(13-15-11-23-27(3)12-15)21(31)28(19)14-16-6-9-26(2)24-16/h4-6,9-12,25H,7-8,13-14H2,1-3H3/i1D3

Standard InChI Key:  YIIIUBIPEMDTEA-FIBGUPNXSA-N

Associated Targets(Human)

PARG Tchem Poly(ADP-ribose) glycohydrolase (228 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 483.55Molecular Weight (Monoisotopic): 483.1689AlogP: 0.56#Rotatable Bonds: 7
Polar Surface Area: 125.81Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.88CX Basic pKa: 2.13CX LogP: 0.80CX LogD: 0.80
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.41Np Likeness Score: -1.87

References

1. Acton B, Small HF, Smith KM, McGonagle A, Stowell AIJ, James DI, Hamilton NM, Hamilton N, Hitchin JR, Hutton CP, Waddell ID, Ogilvie DJ, Jordan AM..  (2019)  Fluoromethylcyclopropylamine derivatives as potential in vivo toxicophores - A cautionary disclosure.,  29  (4): [PMID:30616904] [10.1016/j.bmcl.2018.12.066]

Source