ID: ALA5219459

Max Phase: Preclinical

Molecular Formula: C22H18F3N3O4

Molecular Weight: 445.40

Representations

Canonical SMILES:  CCCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O

Standard InChI:  InChI=1S/C22H18F3N3O4/c1-3-8-31-18-9-14(12-26)17(32-16-7-5-4-6-13(16)2)10-15(18)28-20(29)11-19(22(23,24)25)27-21(28)30/h4-7,9-11H,3,8H2,1-2H3,(H,27,30)

Standard InChI Key:  SAKQWDAVBATSMP-UHFFFAOYSA-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: 445.40

Molecular Weight (Monoisotopic): 445.1249

AlogP: 4.31

#Rotatable Bonds: 6

Polar Surface Area: 97.11

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.04

CX Basic pKa:

CX LogP: 4.42

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.61

Np Likeness Score: -1.10

References

1. Günther J, Hillig RC, Zimmermann K, Kaulfuss S, Lemos C, Nguyen D, Rehwinkel H, Habgood M, Lechner C, Neuhaus R, Ganzer U, Drewes M, Chai J, Bouché L..  (2022)  BAY-069, a Novel (Trifluoromethyl)pyrimidinedione-Based BCAT1/2 Inhibitor and Chemical Probe.,  65  (21.0): [PMID:36261130] [10.1021/acs.jmedchem.2c00441]

Source

Source(1):

• Scientific Literature