ID: ALA5184314

Max Phase: Preclinical

Molecular Formula: C19H19FN2O2

Molecular Weight: 326.37

Representations

Canonical SMILES:  C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OC)c(C)c1

Standard InChI:  InChI=1S/C19H19FN2O2/c1-4-11-22(13-15-5-7-16(20)8-6-15)17-9-10-18(14(2)12-17)21-19(23)24-3/h1,5-10,12H,11,13H2,2-3H3,(H,21,23)

Standard InChI Key:  OULJIBNKJVZGBU-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: 326.37

Molecular Weight (Monoisotopic): 326.1431

AlogP: 3.95

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.72

CX Basic pKa:

CX LogP: 4.55

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.88

References

1. Zhang YM, Xu HY, Hu HN, Tian FY, Chen F, Liu HN, Zhan L, Pi XP, Liu J, Gao ZB, Nan FJ..  (2021)  Discovery of HN37 as a Potent and Chemically Stable Antiepileptic Drug Candidate.,  64  (9.0): [PMID:33929863] [10.1021/acs.jmedchem.0c02252]

Source

Source(1):

• Scientific Literature