Cyclopropyl (2-amino-3,5-difluoro-4-(((3-fluoro-5-(trifluoromethyl)pyridin-2-yl)methyl)amino)phenyl)carbamate

ID: ALA4463928

Chembl Id: CHEMBL4463928

PubChem CID: 146202090

Max Phase: Preclinical

Molecular Formula: C17H14F6N4O2

Molecular Weight: 420.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(NC(=O)OC2CC2)cc(F)c(NCc2ncc(C(F)(F)F)cc2F)c1F

Standard InChI:  InChI=1S/C17H14F6N4O2/c18-9-3-7(17(21,22)23)5-25-12(9)6-26-15-10(19)4-11(14(24)13(15)20)27-16(28)29-8-1-2-8/h3-5,8,26H,1-2,6,24H2,(H,27,28)

Standard InChI Key:  RXFHWYZARXCHKU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4463928

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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: 420.31

Molecular Weight (Monoisotopic): 420.1021

AlogP: 4.42

#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: 11.73

CX Basic pKa: 1.97

CX LogP: 2.83

CX LogD: 2.83

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.10

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