ID: ALA5181034

Max Phase: Preclinical

Molecular Formula: C17H15BrN2O2

Molecular Weight: 359.22

Representations

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

Standard InChI:  InChI=1S/C17H15BrN2O2/c1-3-12-20(15-8-4-13(18)5-9-15)16-10-6-14(7-11-16)19-17(21)22-2/h1,4-11H,12H2,2H3,(H,19,21)

Standard InChI Key:  MUMFPWGBLSRFMB-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: 359.22

Molecular Weight (Monoisotopic): 358.0317

AlogP: 4.40

#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: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

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