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

ID: ALA5271224

Chembl Id: CHEMBL5271224

Max Phase: Preclinical

Molecular Formula: C20H17N3O5

Molecular Weight: 379.37

Names and Identifiers

Canonical SMILES:  COc1cc(/C=c2\c(=O)[nH]n3c(=O)c4ccccc4nc23)cc(OC)c1OC

Standard InChI:  InChI=1S/C20H17N3O5/c1-26-15-9-11(10-16(27-2)17(15)28-3)8-13-18-21-14-7-5-4-6-12(14)20(25)23(18)22-19(13)24/h4-10H,1-3H3,(H,22,24)/b13-8-

Standard InChI Key:  SBBHTKBJRAVMMH-JYRVWZFOSA-N

Alternative Forms

1. Parent:

   

   ALA5271224

   ---

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: 379.37

Molecular Weight (Monoisotopic): 379.1168

AlogP: 1.11

#Rotatable Bonds: 4

Polar Surface Area: 94.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.48

CX Basic pKa: 2.92

CX LogP: 1.88

CX LogD: 1.66

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.57

Np Likeness Score: -0.44

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