(E/Z)-3-fluoro-2-((4-fluorophenoxy)methyl)prop-2-en-1-amine

ID: ALA5198317

Chembl Id: CHEMBL5198317

PubChem CID: 54233584

Max Phase: Preclinical

Molecular Formula: C10H11F2NO

Molecular Weight: 199.20

Names and Identifiers

Canonical SMILES:  NCC(=CF)COc1ccc(F)cc1

Standard InChI:  InChI=1S/C10H11F2NO/c11-5-8(6-13)7-14-10-3-1-9(12)2-4-10/h1-5H,6-7,13H2

Standard InChI Key:  QKYYQNSBMPNWOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5198317

   3-Fluoro-2-[(4-fluorophenoxy)methyl]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: 199.20

Molecular Weight (Monoisotopic): 199.0809

AlogP: 2.02

#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: 1.40

CX LogD: -0.47

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -0.86

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