7-Acetyl-2-(4-methoxyphenyl)-2,5-dihydro-3H-pyrazolo[4,3-c]quinolin-3-one

ID: ALA5290710

Chembl Id: CHEMBL5290710

Max Phase: Preclinical

Molecular Formula: C19H15N3O3

Molecular Weight: 333.35

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H15N3O3/c1-11(23)12-3-8-15-17(9-12)20-10-16-18(15)21-22(19(16)24)13-4-6-14(25-2)7-5-13/h3-10,20H,1-2H3

Standard InChI Key:  LYOBONAQICBERK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290710

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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

Calculated Properties

Molecular Weight: 333.35

Molecular Weight (Monoisotopic): 333.1113

AlogP: 3.03

#Rotatable Bonds: 3

Polar Surface Area: 76.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: 2.05

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.58

Np Likeness Score: -0.96

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