ID: ALA4862163

Max Phase: Preclinical

Molecular Formula: C23H19F2N5O2

Molecular Weight: 435.43

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1NCc2c(F)cccc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC1C23

Standard InChI:  InChI=1S/C23H19F2N5O2/c24-17-3-1-2-12-14(17)8-26-22(31)20-21-16(12)10-28-23(30(21)11-29-20)27-9-15-13-6-7-32-19(13)5-4-18(15)25/h1-5,10-11,20-21H,6-9H2,(H,26,31)(H,27,28)

Standard InChI Key:  WKSROPPHFCZRMW-UHFFFAOYSA-N

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

Properties

Molecular Weight: 435.43

Molecular Weight (Monoisotopic): 435.1507

AlogP: 2.11

#Rotatable Bonds: 2

Polar Surface Area: 78.32

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.64

CX Basic pKa: 8.33

CX LogP: 2.04

CX LogD: 1.08

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.76

Np Likeness Score: 0.09

References

1. Rej RK, Wang C, Lu J, Wang M, Petrunak E, Zawacki KP, McEachern D, Yang CY, Wang L, Li R, Chinnaswamy K, Wen B, Sun D, Stuckey JA, Zhou Y, Chen J, Tang G, Wang S..  (2021)  Discovery of EEDi-5273 as an Exceptionally Potent and Orally Efficacious EED Inhibitor Capable of Achieving Complete and Persistent Tumor Regression.,  64  (19.0): [PMID:34613724] [10.1021/acs.jmedchem.1c01059]

Source

Source(1):

• Scientific Literature