ethyl N-(2-amino-2-methyl-propyl)-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate

ID: ALA4745327

Chembl Id: CHEMBL4745327

PubChem CID: 155699138

Max Phase: Preclinical

Molecular Formula: C17H22F4N2O2

Molecular Weight: 362.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)N(CC(C)(C)N)C1(c2ccc(F)c(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C17H22F4N2O2/c1-4-25-14(24)23(10-15(2,3)22)16(7-8-16)11-5-6-13(18)12(9-11)17(19,20)21/h5-6,9H,4,7-8,10,22H2,1-3H3

Standard InChI Key:  INUPRKJGJNZLJC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745327

   ---

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: 362.37

Molecular Weight (Monoisotopic): 362.1617

AlogP: 4.03

#Rotatable Bonds: 5

Polar Surface Area: 55.56

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.62

CX LogP: 3.43

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -0.88

References

1. Blass BE..  (2020)  Novel Potassium Channel Inhibitors.,  11  (12.0): [PMID:33335651] [10.1021/acsmedchemlett.0c00569]

Source

Source(1):

• Scientific Literature