3-(4,4-difluoropiperidin-1-yl)-9-oxo-9H-indeno[1,2-b]pyrazine-2-carbonitrile

ID: ALA5274053

Chembl Id: CHEMBL5274053

Max Phase: Preclinical

Molecular Formula: C17H12F2N4O

Molecular Weight: 326.31

Names and Identifiers

Canonical SMILES:  N#Cc1nc2c(nc1N1CCC(F)(F)CC1)-c1ccccc1C2=O

Standard InChI:  InChI=1S/C17H12F2N4O/c18-17(19)5-7-23(8-6-17)16-12(9-20)21-14-13(22-16)10-3-1-2-4-11(10)15(14)24/h1-4H,5-8H2

Standard InChI Key:  AECQDHMORDWPQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274053

   ---

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: 326.31

Molecular Weight (Monoisotopic): 326.0979

AlogP: 2.80

#Rotatable Bonds: 1

Polar Surface Area: 69.88

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.46

CX LogD: 3.46

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.72

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature