Cyclopropyl (2-amino-3-fluoro-4-(((6-(trifluoromethyl)pyridin-3-yl)methyl)amino)phenyl)carbamate

ID: ALA4548343

Chembl Id: CHEMBL4548343

PubChem CID: 146202053

Max Phase: Preclinical

Molecular Formula: C17H16F4N4O2

Molecular Weight: 384.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)nc2)c1F

Standard InChI:  InChI=1S/C17H16F4N4O2/c18-14-11(23-7-9-1-6-13(24-8-9)17(19,20)21)4-5-12(15(14)22)25-16(26)27-10-2-3-10/h1,4-6,8,10,23H,2-3,7,22H2,(H,25,26)

Standard InChI Key:  JLYIVYBFPIUTEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4548343

   ---

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: 384.33

Molecular Weight (Monoisotopic): 384.1209

AlogP: 4.14

#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: 3.08

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.20

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