ID: ALA5266751

Max Phase: Preclinical

Molecular Formula: C17H12FN3O2

Molecular Weight: 309.30

Representations

Canonical SMILES:  COc1ccc(-n2nc3c4ccc(F)cc4[nH]cc-3c2=O)cc1

Standard InChI:  InChI=1S/C17H12FN3O2/c1-23-12-5-3-11(4-6-12)21-17(22)14-9-19-15-8-10(18)2-7-13(15)16(14)20-21/h2-9,19H,1H3

Standard InChI Key:  BJJOWKOPRZRXQY-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 309.30

Molecular Weight (Monoisotopic): 309.0914

AlogP: 2.97

#Rotatable Bonds: 2

Polar Surface Area: 59.91

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.31

CX Basic pKa: 1.22

CX LogP: 2.40

CX LogD: 2.40

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.62

Np Likeness Score: -1.32

References

1. Simeone X, Iorio MT, Siebert DCB, Rehman S, Schnürch M, Mihovilovic MD, Ernst M..  (2019)  Defined concatenated α6α1β3γ2 GABA_A receptor constructs reveal dual action of pyrazoloquinolinone allosteric modulators.,  27  (14): [PMID:31186146] [10.1016/j.bmc.2019.06.006]

Source

Source(1):

• Scientific Literature