Ethyl (2-amino-3-fluoro-4-((2-fluoro-4-(trifluoromethyl)benzyl)amino)phenyl)carbamate

ID: ALA4438005

Chembl Id: CHEMBL4438005

PubChem CID: 146202085

Max Phase: Preclinical

Molecular Formula: C17H16F5N3O2

Molecular Weight: 389.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2F)c(F)c1N

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

Standard InChI Key:  HTEOQKUNHVRAEB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4438005

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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: 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: 13.31

CX Basic pKa: 3.03

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.51

Np Likeness Score: -1.48

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