Ethyl 2-amino-3,5-difluoro-4-(4-(trifluoromethyl)benzylamino)phenylcarbamate

ID: ALA5185685

Chembl Id: CHEMBL5185685

PubChem CID: 168279224

Max Phase: Preclinical

Molecular Formula: C17H16F5N3O2

Molecular Weight: 389.32

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)c(F)c1N

Standard InChI:  InChI=1S/C17H16F5N3O2/c1-2-27-16(26)25-12-7-11(18)15(13(19)14(12)23)24-8-9-3-5-10(6-4-9)17(20,21)22/h3-7,24H,2,8,23H2,1H3,(H,25,26)

Standard InChI Key:  DLTUKHNOWLHZDN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5185685

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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: 389.32

Molecular Weight (Monoisotopic): 389.1163

AlogP: 4.75

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.50

CX Basic pKa: 2.18

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.31

References

1. Hernandez CC, Tarfa RA, Miguel I Limcaoco J, Liu R, Mondal P, Hill C, Keith Duncan R, Tzounopoulos T, Stephenson CRJ, O'Meara MJ, Wipf P..  (2022)  Development of an automated screen for Kv7.2 potassium channels and discovery of a new agonist chemotype.,  71  [PMID:35671848] [10.1016/j.bmcl.2022.128841]

Source

Source(1):

• Scientific Literature