ID: ALA5086642

Max Phase: Preclinical

Molecular Formula: C16H16F3N3O

Molecular Weight: 323.32

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CCC1

Standard InChI:  InChI=1S/C16H16F3N3O/c17-16(18,19)11-5-2-6-12-13(11)22-8-7-21(9-10-3-1-4-10)15(23)14(22)20-12/h2,5-6,10H,1,3-4,7-9H2

Standard InChI Key:  HAZRPSWLIVDAIT-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 323.32

Molecular Weight (Monoisotopic): 323.1245

AlogP: 3.31

#Rotatable Bonds: 2

Polar Surface Area: 38.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.73

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.85

Np Likeness Score: -1.06

References

1. Szabó G, Erdélyi P, Kolok S, Vastag M, Halász AS, Kis-Varga I, Lévay GI, Béni Z, Kóti J, Greiner I, Keserű GM..  (2021)  Fragment-Based Optimization of Dihydropyrazino-Benzimidazolones as Metabotropic Glutamate Receptor-2 Positive Allosteric Modulators against Migraine.,  64  (12.0): [PMID:34080424] [10.1021/acs.jmedchem.1c00563]

Source

Source(1):

• Scientific Literature