ID: ALA5269445

Chembl Id: CHEMBL5269445

Max Phase: Preclinical

Molecular Formula: C19H17FN4O2

Molecular Weight: 352.37

Names and Identifiers

Canonical SMILES:  [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)[nH]1)c1c(F)ccc2c1CCO2

Standard InChI:  InChI=1S/C19H17FN4O2/c1-11-12(3-2-7-21-11)15-10-23-19(24-18(15)25)22-9-14-13-6-8-26-17(13)5-4-16(14)20/h2-5,7,10H,6,8-9H2,1H3,(H2,22,23,24,25)/i9D2

Standard InChI Key:  JDPYJBMTKJVOKT-KNXIQCGSSA-N

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: 352.37

Molecular Weight (Monoisotopic): 352.1336

AlogP: 2.83

#Rotatable Bonds: 4

Polar Surface Area: 79.90

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.13

CX Basic pKa: 4.40

CX LogP: 1.82

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -0.87

References

1. Liu KL, Zhu K, Zhang H..  (2022)  An overview of the development of EED inhibitors to disable the PRC2 function.,  13  (1.0): [PMID:35224495] [10.1039/d1md00274k]

Source

Source(1):

• Scientific Literature