5-methyl-6-(2-(trifluoromethyl)pyridin-4-yl)-3,4-dihydroisoquinolin-1(2H)-one

ID: ALA4545565

Chembl Id: CHEMBL4545565

PubChem CID: 141639950

Max Phase: Preclinical

Molecular Formula: C16H13F3N2O

Molecular Weight: 306.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(-c2ccnc(C(F)(F)F)c2)ccc2c1CCNC2=O

Standard InChI:  InChI=1S/C16H13F3N2O/c1-9-11(2-3-13-12(9)5-7-21-15(13)22)10-4-6-20-14(8-10)16(17,18)19/h2-4,6,8H,5,7H2,1H3,(H,21,22)

Standard InChI Key:  ORKVHLCVQDSOAL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4545565

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 306.29

Molecular Weight (Monoisotopic): 306.0980

AlogP: 3.36

#Rotatable Bonds: 1

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.88

Np Likeness Score: -0.06

References

1. Morgan RK, Kirby IT, Vermehren-Schmaedick A, Rodriguez K, Cohen MS..  (2019)  Rational Design of Cell-Active Inhibitors of PARP10.,  10  (1): [PMID:30655950] [10.1021/acsmedchemlett.8b00429]

Source

Source(1):

• Scientific Literature