ID: ALA2269736

Max Phase: Preclinical

Molecular Formula: C14H11ClFNO2

Molecular Weight: 279.70

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccc(Cl)cc1F

Standard InChI:  InChI=1S/C14H11ClFNO2/c15-8-5-6-12(11(16)7-8)17-13(18)9-3-1-2-4-10(9)14(17)19/h5-7H,1-4H2

Standard InChI Key:  ORFCGRZEOCPJEX-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: 279.70

Molecular Weight (Monoisotopic): 279.0462

AlogP: 3.22

#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: 3.21

CX LogD: 3.21

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -1.06

References

1. ISHIDA S, IIDA T, KOHNO H, SATO Y, KUBO H, BOGER P, WAKABAYASHI K.  (1999)  Comparison of Phytotoxicities between 4-Fluorinated and Non-fluorinated 2-Chloro-5-(3, 4, 5, 6-tetrahydrophthalimido)benzoates,  24  (1): [10.1584/jpestics.24.28]

2. 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