(3Z)-3-[(4-methoxyphenyl)methylene]-1H-pyrazolo[5,1-b]quinazoline-2,9-dione

ID: ALA5278682

Chembl Id: CHEMBL5278682

Max Phase: Preclinical

Molecular Formula: C18H13N3O3

Molecular Weight: 319.32

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1

Standard InChI:  InChI=1S/C18H13N3O3/c1-24-12-8-6-11(7-9-12)10-14-16-19-15-5-3-2-4-13(15)18(23)21(16)20-17(14)22/h2-10H,1H3,(H,20,22)/b14-10-

Standard InChI Key:  QNBMVIAVMRUVAY-UVTDQMKNSA-N

Alternative Forms

1. Parent:

   

   ALA5278682

   ---

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: 319.32

Molecular Weight (Monoisotopic): 319.0957

AlogP: 1.09

#Rotatable Bonds: 2

Polar Surface Area: 76.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.64

CX Basic pKa: 2.98

CX LogP: 2.20

CX LogD: 2.03

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.70

References

1. Ahmadi M, Bekeschus S, Weltmann KD, von Woedtke T, Wende K..  (2022)  Non-steroidal anti-inflammatory drugs: recent advances in the use of synthetic COX-2 inhibitors.,  13  (5.0): [PMID:35685617] [10.1039/d1md00280e]

Source

Source(1):

• Scientific Literature