ID: ALA4289263

Max Phase: Preclinical

Molecular Formula: C20H22F3N3O4

Molecular Weight: 425.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1cc(NC2CCCN(Cc3ccccc3OC(F)(F)F)C2)ccc1CO

Standard InChI:  InChI=1S/C20H22F3N3O4/c21-20(22,23)30-19-6-2-1-4-14(19)11-25-9-3-5-17(12-25)24-16-8-7-15(13-27)18(10-16)26(28)29/h1-2,4,6-8,10,17,24,27H,3,5,9,11-13H2

Standard InChI Key:  JRTACNGLJSZYHT-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: 425.41

Molecular Weight (Monoisotopic): 425.1562

AlogP: 4.06

#Rotatable Bonds: 7

Polar Surface Area: 87.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.10

CX LogP: 4.26

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.49

References

1. Rugel A, Tarpley RS, Lopez A, Menard T, Guzman MA, Taylor AB, Cao X, Kovalskyy D, Chevalier FD, Anderson TJC, Hart PJ, LoVerde PT, McHardy SF..  (2018)  Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents.,  9  (10): [PMID:30344901] [10.1021/acsmedchemlett.8b00257]

Source

Source(1):

• Scientific Literature