Methyl(4-((4-Fluorobenzyl)(prop-2-yn-1-yl)amino)-2,6-dimethylphenyl)carbamate

ID: ALA5180351

Chembl Id: CHEMBL5180351

Cas Number: 1821222-10-9

PubChem CID: 92045023

Max Phase: Preclinical

Molecular Formula: C20H21FN2O2

Molecular Weight: 340.40

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccc(F)cc1)c1cc(C)c(NC(=O)OC)c(C)c1

Standard InChI:  InChI=1S/C20H21FN2O2/c1-5-10-23(13-16-6-8-17(21)9-7-16)18-11-14(2)19(15(3)12-18)22-20(24)25-4/h1,6-9,11-12H,10,13H2,2-4H3,(H,22,24)

Standard InChI Key:  HXUBJZRAVCPBRH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180351

   methyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynyl-amino]-2,6-dimethyl-phenyl]carbamate

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

Calculated Properties

Molecular Weight: 340.40

Molecular Weight (Monoisotopic): 340.1587

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.82

CX Basic pKa: ┄

CX LogP: 5.06

CX LogD: 5.06

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -1.54

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