ID: ALA5268403

Max Phase: Preclinical

Molecular Formula: C20H19FN4O2

Molecular Weight: 366.40

Representations

Canonical SMILES:  [2H]C([2H])(Nc1ncc(-c2cccnc2C)c(=O)n1C)c1cc(F)cc2c1CCO2

Standard InChI:  InChI=1S/C20H19FN4O2/c1-12-15(4-3-6-22-12)17-11-24-20(25(2)19(17)26)23-10-13-8-14(21)9-18-16(13)5-7-27-18/h3-4,6,8-9,11H,5,7,10H2,1-2H3,(H,23,24)/i10D2

Standard InChI Key:  OGOUVLSDYPCCGO-KBMKNGFXSA-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

Properties

Molecular Weight: 366.40

Molecular Weight (Monoisotopic): 366.1492

AlogP: 2.84

#Rotatable Bonds: 4

Polar Surface Area: 69.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.40

CX LogP: 2.05

CX LogD: 2.05

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.84

References

1. Tomassi S, Romanelli A, Zwergel C, Valente S, Mai A..  (2021)  Polycomb Repressive Complex 2 Modulation through the Development of EZH2-EED Interaction Inhibitors and EED Binders.,  64  (16.0): [PMID:34351144] [10.1021/acs.jmedchem.1c00226]

Source

Source(1):

• Scientific Literature