ID: ALA5201736

Max Phase: Preclinical

Molecular Formula: C18H18N2O2

Molecular Weight: 294.35

Representations

Canonical SMILES:  C#CCN(c1ccc(C)cc1)c1ccc(NC(=O)OC)cc1

Standard InChI:  InChI=1S/C18H18N2O2/c1-4-13-20(16-9-5-14(2)6-10-16)17-11-7-15(8-12-17)19-18(21)22-3/h1,5-12H,13H2,2-3H3,(H,19,21)

Standard InChI Key:  UXAIEKCSUTZWRB-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: 294.35

Molecular Weight (Monoisotopic): 294.1368

AlogP: 3.94

#Rotatable Bonds: 4

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: 13.55

CX Basic pKa:

CX LogP: 4.24

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -1.26

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