ID: ALA2286885

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C2=C(CCCC2)C(=O)N1c1ccccc1

Standard InChI:  InChI=1S/C14H13NO2/c16-13-11-8-4-5-9-12(11)14(17)15(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

Standard InChI Key:  QBGQIMOGHUXVKB-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: 227.26

Molecular Weight (Monoisotopic): 227.0946

AlogP: 2.43

#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: 1.19

CX LogP: 2.46

CX LogD: 2.46

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.50

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