ID: ALA5206030

Max Phase: Preclinical

Molecular Formula: C18H18N2O3

Molecular Weight: 310.35

Representations

Canonical SMILES:  C#CCN(c1ccc(NC(=O)OC)cc1)c1cccc(OC)c1

Standard InChI:  InChI=1S/C18H18N2O3/c1-4-12-20(16-6-5-7-17(13-16)22-2)15-10-8-14(9-11-15)19-18(21)23-3/h1,5-11,13H,12H2,2-3H3,(H,19,21)

Standard InChI Key:  NJLPBXGZCIXQEW-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: 310.35

Molecular Weight (Monoisotopic): 310.1317

AlogP: 3.64

#Rotatable Bonds: 5

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.55

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.34

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