ID: ALA454349

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2nc3c4ccccc4[nH]cc-3c2=O)cc1

Standard InChI:  InChI=1S/C17H13N3O2/c1-22-12-8-6-11(7-9-12)20-17(21)14-10-18-15-5-3-2-4-13(15)16(14)19-20/h2-10,18H,1H3

Standard InChI Key:  KSKRJZMRHSNRBX-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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 2.83

#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: 11.75

CX Basic pKa: 2.93

CX LogP: 2.26

CX LogD: 2.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.62

Np Likeness Score: -1.01

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]

2. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library