ID: ALA2286887

Max Phase: Preclinical

Molecular Formula: C19H16N2O4

Molecular Weight: 336.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCN1C(=O)COc2ccc(N3C(=O)C4=C(CCCC4)C3=O)cc21

Standard InChI:  InChI=1S/C19H16N2O4/c1-2-9-20-15-10-12(7-8-16(15)25-11-17(20)22)21-18(23)13-5-3-4-6-14(13)19(21)24/h1,7-8,10H,3-6,9,11H2

Standard InChI Key:  MZRQAUFRLWLFIR-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: 336.35

Molecular Weight (Monoisotopic): 336.1110

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 66.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.20

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.61

Np Likeness Score: -0.97

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