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

ID: ALA4749039

Chembl Id: CHEMBL4749039

PubChem CID: 155699161

Max Phase: Preclinical

Molecular Formula: C16H20F4N2O2

Molecular Weight: 348.34

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H20F4N2O2/c1-14(2,21)9-22(13(23)24-3)15(6-7-15)10-4-5-12(17)11(8-10)16(18,19)20/h4-5,8H,6-7,9,21H2,1-3H3

Standard InChI Key:  WIAUIJHTIFNYNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4749039

   ---

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: 348.34

Molecular Weight (Monoisotopic): 348.1461

AlogP: 3.64

#Rotatable Bonds: 4

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: 3.07

CX LogD: 0.91

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -0.80

References

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

Source

Source(1):

• Scientific Literature