(E/Z)-3-fluoro-2-(phenoxymethyl)prop-2-en-1-amine

ID: ALA5201033

Chembl Id: CHEMBL5201033

PubChem CID: 54223245

Max Phase: Preclinical

Molecular Formula: C10H12FNO

Molecular Weight: 181.21

Names and Identifiers

Canonical SMILES:  NCC(=CF)COc1ccccc1

Standard InChI:  InChI=1S/C10H12FNO/c11-6-9(7-12)8-13-10-4-2-1-3-5-10/h1-6H,7-8,12H2

Standard InChI Key:  QECALCOIXVDTFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5201033

   3-Fluoro-2-(phenoxymethyl)prop-2-en-1-amine

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: 181.21

Molecular Weight (Monoisotopic): 181.0903

AlogP: 1.88

#Rotatable Bonds: 4

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: 9.30

CX LogP: 1.26

CX LogD: -0.62

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.77

Np Likeness Score: -0.54

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