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

ID: ALA5274509

Chembl Id: CHEMBL5274509

Max Phase: Preclinical

Molecular Formula: C19H15N3O4

Molecular Weight: 349.35

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc1OC

Standard InChI:  InChI=1S/C19H15N3O4/c1-25-15-8-7-11(10-16(15)26-2)9-13-17-20-14-6-4-3-5-12(14)19(24)22(17)21-18(13)23/h3-10H,1-2H3,(H,21,23)/b13-9-

Standard InChI Key:  KIRCDVHSWKUPPF-LCYFTJDESA-N

Alternative Forms

1. Parent:

   

   ALA5274509

   ---

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: 349.35

Molecular Weight (Monoisotopic): 349.1063

AlogP: 1.10

#Rotatable Bonds: 3

Polar Surface Area: 85.69

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.55

CX Basic pKa: 2.95

CX LogP: 2.04

CX LogD: 1.84

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.60

Np Likeness Score: -0.59

References

1. Meshram MA, Bhise UO, Makhal PN, Kaki VR..  (2021)  Synthetically-tailored and nature-derived dual COX-2/5-LOX inhibitors: Structural aspects and SAR.,  225  [PMID:34479036] [10.1016/j.ejmech.2021.113804]

2. 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