Ethyl (2-amino-3-fluoro-4-(((5-(trifluoromethyl)pyridin-2-yl)methyl)amino)phenyl)carbamate

ID: ALA4483449

Chembl Id: CHEMBL4483449

PubChem CID: 146202088

Max Phase: Preclinical

Molecular Formula: C16H16F4N4O2

Molecular Weight: 372.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cn2)c(F)c1N

Standard InChI:  InChI=1S/C16H16F4N4O2/c1-2-26-15(25)24-12-6-5-11(13(17)14(12)21)23-8-10-4-3-9(7-22-10)16(18,19)20/h3-7,23H,2,8,21H2,1H3,(H,24,25)

Standard InChI Key:  TVKBNUHCZNKLTI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4483449

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 372.32

Molecular Weight (Monoisotopic): 372.1209

AlogP: 4.00

#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: 13.30

CX Basic pKa: 3.02

CX LogP: 2.44

CX LogD: 2.44

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.55

Np Likeness Score: -1.60

References

1. Liu R, Tzounopoulos T, Wipf P..  (2019)  Synthesis and Optimization of K_v7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity.,  10  (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097]

Source

Source(1):

• Scientific Literature