ID: ALA5220714

Max Phase: Preclinical

Molecular Formula: C18H12ClF3N2O3

Molecular Weight: 396.75

Representations

Canonical SMILES:  Cc1ccccc1Oc1ccc(Cl)c(-n2c(=O)cc(C(F)(F)F)[nH]c2=O)c1

Standard InChI:  InChI=1S/C18H12ClF3N2O3/c1-10-4-2-3-5-14(10)27-11-6-7-12(19)13(8-11)24-16(25)9-15(18(20,21)22)23-17(24)26/h2-9H,1H3,(H,23,26)

Standard InChI Key:  WJPXPRFZIRZRMC-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: 396.75

Molecular Weight (Monoisotopic): 396.0489

AlogP: 4.30

#Rotatable Bonds: 3

Polar Surface Area: 64.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.04

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.11

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