ID: ALA2269741

Max Phase: Preclinical

Molecular Formula: C18H17ClFNO4

Molecular Weight: 365.79

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)OC(=O)c1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C18H17ClFNO4/c1-9(2)25-18(24)12-7-15(14(20)8-13(12)19)21-16(22)10-5-3-4-6-11(10)17(21)23/h7-9H,3-6H2,1-2H3

Standard InChI Key:  LKXJESTUTBOTSI-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: 365.79

Molecular Weight (Monoisotopic): 365.0830

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.00

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.93

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