ID: ALA2287970

Max Phase: Preclinical

Molecular Formula: C20H17F3N2O2

Molecular Weight: 374.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)C(=O)OC(c1cnccc1C(F)(F)F)c1cccc2ccccc12

Standard InChI:  InChI=1S/C20H17F3N2O2/c1-25(2)19(26)27-18(16-12-24-11-10-17(16)20(21,22)23)15-9-5-7-13-6-3-4-8-14(13)15/h3-12,18H,1-2H3

Standard InChI Key:  INABRMVVKWVYMD-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: 374.36

Molecular Weight (Monoisotopic): 374.1242

AlogP: 5.04

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.38

CX LogP: 4.19

CX LogD: 4.19

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.91

References

1. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J.  (2012)  Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity,  37  (1): [10.1584/jpestics.D11-022]

2. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J.  (2012)  Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity,  37  (1): [10.1584/jpestics.D11-022]

3. Nakayama H, Koyanagi T, Kikugawa H, Sano M, Ohno K, Fushikida K, Uenishi J.  (2012)  Synthesis of novel aryl(4-substituted pyridin-3-yl)methyl carbamates and their herbicidal activity,  37  (1): [10.1584/jpestics.D11-022]

Source

Source(1):

• Scientific Literature