ID: ALA5194246

Max Phase: Preclinical

Molecular Formula: C21H23FN2O2

Molecular Weight: 354.43

Representations

Canonical SMILES:  C#CCN(Cc1ccc(F)cc1)c1ccc(NC(=O)OCC(C)C)cc1

Standard InChI:  InChI=1S/C21H23FN2O2/c1-4-13-24(14-17-5-7-18(22)8-6-17)20-11-9-19(10-12-20)23-21(25)26-15-16(2)3/h1,5-12,16H,13-15H2,2-3H3,(H,23,25)

Standard InChI Key:  NUYAYXFOQGUVDH-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: 354.43

Molecular Weight (Monoisotopic): 354.1744

AlogP: 4.67

#Rotatable Bonds: 7

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: 13.61

CX Basic pKa:

CX LogP: 5.28

CX LogD: 5.28

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.59

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