ID: ALA1897630

Max Phase: Preclinical

Molecular Formula: C21H23ClFNO5

Molecular Weight: 423.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl

Standard InChI:  InChI=1S/C21H23ClFNO5/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27/h10-11H,2-9,12H2,1H3

Standard InChI Key:  IRECWLYBCAZIJM-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 423.87

Molecular Weight (Monoisotopic): 423.1249

AlogP: 4.34

#Rotatable Bonds: 8

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.00

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.35

Np Likeness Score: -0.77

References

1. PubChem BioAssay data set, 

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]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays