ID: ALA2286886

Max Phase: Preclinical

Molecular Formula: C14H12FNO2

Molecular Weight: 245.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccccc1F

Standard InChI:  InChI=1S/C14H12FNO2/c15-11-7-3-4-8-12(11)16-13(17)9-5-1-2-6-10(9)14(16)18/h3-4,7-8H,1-2,5-6H2

Standard InChI Key:  PINAKBXFAZUJBZ-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: 245.25

Molecular Weight (Monoisotopic): 245.0852

AlogP: 2.57

#Rotatable Bonds: 1

Polar Surface Area: 37.38

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.02

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.71

Np Likeness Score: -0.85

References

1. ISHIDA S, HIRAI K, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K.  (1997)  Protoporphyrinogen-IX Oxidase Inhibition by N-(2, 4, 5-Trisubstituted phenyl)-3, 4, 5, 6-tetrahydrophthalimides,  22  (4): [10.1584/jpestics.22.299]

Source

Source(1):

• Scientific Literature