3-(4-(2-hydroxypropan-2-yl)phenyl)pyrrolo[1,2-a]pyrazin-1(2H)-one

ID: ALA5279214

Chembl Id: CHEMBL5279214

Max Phase: Preclinical

Molecular Formula: C16H16N2O2

Molecular Weight: 268.32

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1ccc(-c2cn3cccc3c(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C16H16N2O2/c1-16(2,20)12-7-5-11(6-8-12)13-10-18-9-3-4-14(18)15(19)17-13/h3-10,20H,1-2H3,(H,17,19)

Standard InChI Key:  WADUGMWGTNMWRD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5279214

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Associated Targets(Human)

TNKS Tchem Tankyrase-1 (1241 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
TNKS2 Tchem Tankyrase-2 (1531 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: 268.32Molecular Weight (Monoisotopic): 268.1212AlogP: 2.52#Rotatable Bonds: 2
Polar Surface Area: 57.50Molecular Species: NEUTRALHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 11.52CX Basic pKa: CX LogP: 1.69CX LogD: 1.69
Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.75Np Likeness Score: -0.61

References

1. Buchstaller HP, Anlauf U, Dorsch D, Kögler S, Kuhn D, Lehmann M, Leuthner B, Lodholz S, Musil D, Radtki D, Rettig C, Ritzert C, Rohdich F, Schneider R, Wegener A, Weigt S, Wilkinson K, Esdar C..  (2021)  Optimization of a Screening Hit toward M2912, an Oral Tankyrase Inhibitor with Antitumor Activity in Colorectal Cancer Models.,  64  (14.0): [PMID:34255518] [10.1021/acs.jmedchem.1c00800]

Source