(R,E)-2-(2,3-dihydro-1-benzofuran-2-yl)-3-fluoroprop-2-en-1-aminium chloride

ID: ALA5196906

Chembl Id: CHEMBL5196906

PubChem CID: 168287684

Max Phase: Preclinical

Molecular Formula: C11H13ClFNO

Molecular Weight: 193.22

Names and Identifiers

Canonical SMILES:  Cl.NC/C(=C\F)[C@H]1Cc2ccccc2O1

Standard InChI:  InChI=1S/C11H12FNO.ClH/c12-6-9(7-13)11-5-8-3-1-2-4-10(8)14-11;/h1-4,6,11H,5,7,13H2;1H/b9-6+;/t11-;/m1./s1

Standard InChI Key:  LERSIUPHHFRESY-CGQRBHBASA-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

Calculated Properties

Molecular Weight: 193.22

Molecular Weight (Monoisotopic): 193.0903

AlogP: 1.80

#Rotatable Bonds: 2

Polar Surface Area: 35.25

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.29

CX LogP: 1.36

CX LogD: -0.51

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: 0.24

References

1. Foot JS, Buson A, Deodhar M, Findlay AD, Robertson AD, Turner CI, Yow T, Zhou W, Jarolimek W..  (2022)  Combining monoamine oxidase B and semicarbazide-sensitive amine oxidase enzyme inhibition to address inflammatory disease.,  74  [PMID:35973549] [10.1016/j.bmcl.2022.128942]

Source

Source(1):

• Scientific Literature