ID: ALA4104328

Max Phase: Preclinical

Molecular Formula: C19H22F3N3O4

Molecular Weight: 413.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCC(C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1)N1C(=O)CCC1=O

Standard InChI:  InChI=1S/C19H22F3N3O4/c1-29-12-15(25-16(26)6-7-17(25)27)18(28)24-10-8-23(9-11-24)14-4-2-13(3-5-14)19(20,21)22/h2-5,15H,6-12H2,1H3

Standard InChI Key:  VUAXUOWDUOCSMF-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: 413.40

Molecular Weight (Monoisotopic): 413.1562

AlogP: 1.52

#Rotatable Bonds: 5

Polar Surface Area: 70.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.52

CX Basic pKa: 2.86

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: -1.28

References

1. Abram M, Zagaja M, Mogilski S, Andres-Mach M, Latacz G, Baś S, Łuszczki JJ, Kieć-Kononowicz K, Kamiński K..  (2017)  Multifunctional Hybrid Compounds Derived from 2-(2,5-Dioxopyrrolidin-1-yl)-3-methoxypropanamides with Anticonvulsant and Antinociceptive Properties.,  60  (20): [PMID:28934547] [10.1021/acs.jmedchem.7b01114]

Source

Source(1):

• Scientific Literature