8-Methyl-6-(phenylethynyl)-2-((pyrimidin-2-ylthio)methyl)quinazolin-4(3H)-one

ID: ALA5200715

Chembl Id: CHEMBL5200715

PubChem CID: 168291339

Max Phase: Preclinical

Molecular Formula: C22H16N4OS

Molecular Weight: 384.46

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(C#Cc2ccccc2)cc2c(=O)[nH]c(CSc3ncccn3)nc12

Standard InChI:  InChI=1S/C22H16N4OS/c1-15-12-17(9-8-16-6-3-2-4-7-16)13-18-20(15)25-19(26-21(18)27)14-28-22-23-10-5-11-24-22/h2-7,10-13H,14H2,1H3,(H,25,26,27)

Standard InChI Key:  JKHJQNAEDOTABT-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5200715

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Associated Targets(Human)

PARP4 Tchem Poly [ADP-ribose] polymerase 4 (71 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP3 Tclin Poly [ADP-ribose] polymerase 3 (206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP6 Tchem Poly [ADP-ribose] polymerase 6 (23 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TIPARP Tbio TCDD-inducible poly [ADP-ribose] polymerase (41 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP8 Tbio Poly [ADP-ribose] polymerase 8 (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP10 Tchem Poly [ADP-ribose] polymerase 10 (418 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP11 Tbio Poly [ADP-ribose] polymerase 11 (83 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP12 Tchem Poly [ADP-ribose] polymerase 12 (63 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP14 Tchem Poly [ADP-ribose] polymerase 14 (380 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP15 Tchem Poly [ADP-ribose] polymerase 15 (178 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP2 Tclin Poly [ADP-ribose] polymerase 2 (1185 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PARP1 Tclin Poly [ADP-ribose] polymerase-1 (6206 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 384.46Molecular Weight (Monoisotopic): 384.1045AlogP: 3.71#Rotatable Bonds: 3
Polar Surface Area: 71.53Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.70CX Basic pKa: 5.06CX LogP: 4.15CX LogD: 4.17
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.33Np Likeness Score: -1.53

References

1. Kirby IT, Person A, Cohen M..  (2021)  Rational design of selective inhibitors of PARP4.,  12  (11.0): [PMID:34825190] [10.1039/D1MD00195G]

Source