3-[4-(1-hydroxy-1-methyl-ethyl)phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

ID: ALA5199558

Chembl Id: CHEMBL5199558

Cas Number: 1460286-21-8

PubChem CID: 71765184

Max Phase: Preclinical

Molecular Formula: C17H18N2O2

Molecular Weight: 282.34

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(-c3ccc(C(C)(C)O)cc3)cn12

Standard InChI:  InChI=1S/C17H18N2O2/c1-11-4-9-15-16(20)18-14(10-19(11)15)12-5-7-13(8-6-12)17(2,3)21/h4-10,21H,1-3H3,(H,18,20)

Standard InChI Key:  MPXAEYSGFKRDQM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5199558

   3-[4-(2-hydroxypropan-2-yl)phenyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 282.34

Molecular Weight (Monoisotopic): 282.1368

AlogP: 2.83

#Rotatable Bonds: 2

Polar Surface Area: 57.50

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.44

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.88

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.76

Np Likeness Score: -0.57

References

1. Yu M, Yang Y, Sykes M, Wang S..  (2022)  Small-Molecule Inhibitors of Tankyrases as Prospective Therapeutics for Cancer.,  65  (7.0): [PMID:35306814] [10.1021/acs.jmedchem.1c02139]

2. 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

Source(1):

• Scientific Literature