Cyclopropyl (2-amino-3,5-difluoro-4-((2-fluoro-4-(trifluoromethyl)benzyl)amino)phenyl)carbamate

ID: ALA4460744

Chembl Id: CHEMBL4460744

PubChem CID: 146202059

Max Phase: Preclinical

Molecular Formula: C18H15F6N3O2

Molecular Weight: 419.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(NC(=O)OC2CC2)cc(F)c(NCc2ccc(C(F)(F)F)cc2F)c1F

Standard InChI:  InChI=1S/C18H15F6N3O2/c19-11-5-9(18(22,23)24)2-1-8(11)7-26-16-12(20)6-13(15(25)14(16)21)27-17(28)29-10-3-4-10/h1-2,5-6,10,26H,3-4,7,25H2,(H,27,28)

Standard InChI Key:  PFUDSRDKCYPOBO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460744

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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: 419.33

Molecular Weight (Monoisotopic): 419.1068

AlogP: 5.03

#Rotatable Bonds: 5

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: 12.40

CX Basic pKa: 2.08

CX LogP: 3.97

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.47

Np Likeness Score: -1.12

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