ID: ALA2431811

Max Phase: Preclinical

Molecular Formula: C24H17F3N2O4

Molecular Weight: 454.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1c(-c2ccc(-c3ccc(OC(F)(F)F)cc3)cn2)[nH]c2ccccc2c1=O

Standard InChI:  InChI=1S/C24H17F3N2O4/c1-2-32-23(31)20-21(29-18-6-4-3-5-17(18)22(20)30)19-12-9-15(13-28-19)14-7-10-16(11-8-14)33-24(25,26)27/h3-13H,2H2,1H3,(H,29,30)

Standard InChI Key:  CPJWKHGZVDVYKT-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: 454.40

Molecular Weight (Monoisotopic): 454.1140

AlogP: 5.33

#Rotatable Bonds: 5

Polar Surface Area: 81.28

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.26

CX Basic pKa: 3.44

CX LogP: 5.82

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -0.65

References

1. Chatterjee AK..  (2013)  Cell-based medicinal chemistry optimization of high-throughput screening (HTS) hits for orally active antimalarials. Part 1: challenges in potency and absorption, distribution, metabolism, excretion/pharmacokinetics (ADME/PK).,  56  (20): [PMID:23927720] [10.1021/jm400314m]

Source

Source(1):

• Scientific Literature