Ethyl (2-amino-3-fluoro-4-((3-(pentafluoro-lambda6-sulfanyl)benzyl)amino)phenyl)carbamate

ID: ALA4551769

Chembl Id: CHEMBL4551769

PubChem CID: 134493529

Max Phase: Preclinical

Molecular Formula: C16H17F6N3O2S

Molecular Weight: 429.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)Nc1ccc(NCc2cccc(S(F)(F)(F)(F)F)c2)c(F)c1N

Standard InChI:  InChI=1S/C16H17F6N3O2S/c1-2-27-16(26)25-13-7-6-12(14(17)15(13)23)24-9-10-4-3-5-11(8-10)28(18,19,20,21)22/h3-8,24H,2,9,23H2,1H3,(H,25,26)

Standard InChI Key:  AKYJGYNEPMATGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4551769

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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: 429.39

Molecular Weight (Monoisotopic): 429.0946

AlogP: 6.25

#Rotatable Bonds: 6

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.31

CX Basic pKa: 3.08

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -0.96

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