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

ID: ALA4587962

Chembl Id: CHEMBL4587962

PubChem CID: 146202054

Max Phase: Preclinical

Molecular Formula: C17H15F5N4O2

Molecular Weight: 402.32

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H15F5N4O2/c18-10-5-8(17(20,21)22)6-24-13(10)7-25-11-3-4-12(15(23)14(11)19)26-16(27)28-9-1-2-9/h3-6,9,25H,1-2,7,23H2,(H,26,27)

Standard InChI Key:  PJPHQSYTPAIOSF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4587962

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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: 402.32

Molecular Weight (Monoisotopic): 402.1115

AlogP: 4.28

#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: 13.29

CX Basic pKa: 2.59

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.51

Np Likeness Score: -1.18

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