ID: ALA3623566

Max Phase: Preclinical

Molecular Formula: C10H13FN2O

Molecular Weight: 196.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CF)c1cnn(C2CCCC2)c1

Standard InChI:  InChI=1S/C10H13FN2O/c11-5-10(14)8-6-12-13(7-8)9-3-1-2-4-9/h6-7,9H,1-5H2

Standard InChI Key:  IUCANLAVDXMGCM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 196.22

Molecular Weight (Monoisotopic): 196.1012

AlogP: 2.15

#Rotatable Bonds: 3

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.20

CX LogP: 1.39

CX LogD: 1.39

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.69

Np Likeness Score: -1.14

References

1. Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR..  (2015)  Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase.,  25  (20): [PMID:26386602] [10.1016/j.bmcl.2015.09.019]

Source

Source(1):

• Scientific Literature