ID: ALA5198224

Max Phase: Preclinical

Molecular Formula: C18H16F2N2O2

Molecular Weight: 330.33

Representations

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

Standard InChI:  InChI=1S/C18H16F2N2O2/c1-3-10-22(12-13-4-6-14(19)7-5-13)15-8-9-17(16(20)11-15)21-18(23)24-2/h1,4-9,11H,10,12H2,2H3,(H,21,23)

Standard InChI Key:  YSMQWCHTANMSQP-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: 330.33

Molecular Weight (Monoisotopic): 330.1180

AlogP: 3.78

#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: 12.36

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.84

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