Cyclopropyl 2-amino-3,5,6-trifluoro-4-((3-fluoro-5-(trifluoromethyl)pyridin-2-yl)methylamino)phenylcarbamate

ID: ALA5200636

Chembl Id: CHEMBL5200636

PubChem CID: 168292139

Max Phase: Preclinical

Molecular Formula: C17H13F7N4O2

Molecular Weight: 438.30

Names and Identifiers

Canonical SMILES:  Nc1c(F)c(NCc2ncc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1

Standard InChI:  InChI=1S/C17H13F7N4O2/c18-8-3-6(17(22,23)24)4-26-9(8)5-27-14-10(19)11(20)15(13(25)12(14)21)28-16(29)30-7-1-2-7/h3-4,7,27H,1-2,5,25H2,(H,28,29)

Standard InChI Key:  WTJDJRDSKNQFBM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5200636

   ---

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: 438.30

Molecular Weight (Monoisotopic): 438.0927

AlogP: 4.56

#Rotatable Bonds: 5

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.16

CX Basic pKa: 1.45

CX LogP: 2.98

CX LogD: 2.98

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.01

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