1-((1-methyl-1H-pyrazol-3-yl)methyl)-3-((1-methyl-1H-pyrazol-4-yl)methyl)-2,4-dioxo-N-(1-(trifluoromethyl)cyclopropyl)-1,2,3,4-tetrahydroquinazoline-6-sulfonamide

ID: ALA4451386

Chembl Id: CHEMBL4451386

PubChem CID: 155521896

Max Phase: Preclinical

Molecular Formula: C22H22F3N7O4S

Molecular Weight: 537.52

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cc(Cn2c(=O)c3cc(S(=O)(=O)NC4(C(F)(F)F)CC4)ccc3n(Cc3ccn(C)n3)c2=O)cn1

Standard InChI:  InChI=1S/C22H22F3N7O4S/c1-29-8-5-15(27-29)13-31-18-4-3-16(37(35,36)28-21(6-7-21)22(23,24)25)9-17(18)19(33)32(20(31)34)12-14-10-26-30(2)11-14/h3-5,8-11,28H,6-7,12-13H2,1-2H3

Standard InChI Key:  PHMBUKPLTWFJTD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4451386

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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: 537.52Molecular Weight (Monoisotopic): 537.1406AlogP: 1.10#Rotatable Bonds: 7
Polar Surface Area: 125.81Molecular Species: NEUTRALHBA: 10HBD: 1
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 8.35CX Basic pKa: 2.13CX LogP: 1.39CX LogD: 1.35
Aromatic Rings: 4Heavy Atoms: 37QED Weighted: 0.38Np Likeness Score: -1.94

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