ID: ALA5184011

Max Phase: Preclinical

Molecular Formula: C19H16FN3O2

Molecular Weight: 337.35

Representations

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

Standard InChI:  InChI=1S/C19H16FN3O2/c1-3-10-23(13-14-4-6-16(20)7-5-14)17-8-9-18(15(11-17)12-21)22-19(24)25-2/h1,4-9,11H,10,13H2,2H3,(H,22,24)

Standard InChI Key:  UMBDVALJJUTCPM-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: 337.35

Molecular Weight (Monoisotopic): 337.1227

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 65.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.69

CX Basic pKa:

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.85

Np Likeness Score: -1.86

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