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

ID: ALA5283203

Chembl Id: CHEMBL5283203

Max Phase: Preclinical

Molecular Formula: C17H10ClN3O2

Molecular Weight: 323.74

Names and Identifiers

Canonical SMILES:  O=c1[nH]n2c(=O)c3ccccc3nc2/c1=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H10ClN3O2/c18-11-7-5-10(6-8-11)9-13-15-19-14-4-2-1-3-12(14)17(23)21(15)20-16(13)22/h1-9H,(H,20,22)/b13-9-

Standard InChI Key:  UJNUQCOPVXEDNJ-LCYFTJDESA-N

Alternative Forms

1. Parent:

   

   ALA5283203

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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: 323.74

Molecular Weight (Monoisotopic): 323.0462

AlogP: 1.74

#Rotatable Bonds: 1

Polar Surface Area: 67.23

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: 2.96

CX LogP: 2.96

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.96

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