ID: ALA4878260

Max Phase: Preclinical

Molecular Formula: C19H21F3N2O2

Molecular Weight: 366.38

Molecule Type: Unknown

Representations

Canonical SMILES:  CCOC(=O)Cn1nc(-c2ccc(C(F)(F)F)cc2)c2c1CCCCC2

Standard InChI:  InChI=1S/C19H21F3N2O2/c1-2-26-17(25)12-24-16-7-5-3-4-6-15(16)18(23-24)13-8-10-14(11-9-13)19(20,21)22/h8-11H,2-7,12H2,1H3

Standard InChI Key:  WOERTJPEDOUEDS-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: 366.38

Molecular Weight (Monoisotopic): 366.1555

AlogP: 4.40

#Rotatable Bonds: 4

Polar Surface Area: 44.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.68

CX LogP: 4.95

CX LogD: 4.95

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -1.46

References

1. Zhang H, Yu P, Lin H, Jin Z, Zhao S, Zhang Y, Xu Q, Jin H, Liu Z, Yang W, Zhang L..  (2021)  The Discovery of Novel ACA Derivatives as Specific TRPM2 Inhibitors that Reduce Ischemic Injury Both In Vitro and In Vivo.,  64  (7.0): [PMID:33784097] [10.1021/acs.jmedchem.0c02129]

Source

Source(1):

• Scientific Literature