3-fluoro-2-((o-tolyloxy)methyl)prop-2-en-1-amine

ID: ALA5199917

Chembl Id: CHEMBL5199917

PubChem CID: 168292279

Max Phase: Preclinical

Molecular Formula: C11H14FNO

Molecular Weight: 195.24

Names and Identifiers

Canonical SMILES:  Cc1ccccc1OC/C(=C/F)CN

Standard InChI:  InChI=1S/C11H14FNO/c1-9-4-2-3-5-11(9)14-8-10(6-12)7-13/h2-6H,7-8,13H2,1H3/b10-6+

Standard InChI Key:  PFEFFQHUAZJIGH-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA5199917

   ---

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: 195.24

Molecular Weight (Monoisotopic): 195.1059

AlogP: 2.19

#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: 1.77

CX LogD: -0.10

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -0.69

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