methyl N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]-N-[[(2R)-1-methylpyrrolidin-2-yl]methyl]carbamate

ID: ALA4744833

Chembl Id: CHEMBL4744833

PubChem CID: 155699169

Max Phase: Preclinical

Molecular Formula: C18H22F4N2O2

Molecular Weight: 374.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)N(C[C@H]1CCCN1C)C1(c2ccc(F)c(C(F)(F)F)c2)CC1

Standard InChI:  InChI=1S/C18H22F4N2O2/c1-23-9-3-4-13(23)11-24(16(25)26-2)17(7-8-17)12-5-6-15(19)14(10-12)18(20,21)22/h5-6,10,13H,3-4,7-9,11H2,1-2H3/t13-/m1/s1

Standard InChI Key:  QSACBKBMELRLBA-CYBMUJFWSA-N

Alternative Forms

1. Parent:

   

   ALA4744833

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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: 374.38

Molecular Weight (Monoisotopic): 374.1617

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.42

CX LogP: 3.65

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.75

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