ID: ALA427734

Max Phase: Preclinical

Molecular Formula: C13H7ClN6O3

Molecular Weight: 330.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1cc2c3cc(-n4cnnc4)c(Cl)cc3[nH]c(=O)n2n1

Standard InChI:  InChI=1S/C13H7ClN6O3/c14-7-2-8-6(1-11(7)19-4-15-16-5-19)10-3-9(12(21)22)18-20(10)13(23)17-8/h1-5H,(H,17,23)(H,21,22)

Standard InChI Key:  CVQAHSMQXIWVLD-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 330.69

Molecular Weight (Monoisotopic): 330.0268

AlogP: 1.11

#Rotatable Bonds: 2

Polar Surface Area: 118.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.44

CX Basic pKa: 1.61

CX LogP: 0.73

CX LogD: -2.66

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.27

References

1. Varano F, Catarzi D, Colotta V, Filacchioni G, Galli A, Costagli C, Carlà V..  (2002)  Synthesis and biological evaluation of a new set of pyrazolo[1,5-c]quinazoline-2-carboxylates as novel excitatory amino acid antagonists.,  45  (5): [PMID:11855983] [10.1021/jm010995b]

2. Varano F, Catarzi D, Colotta V, Lenzi O, Filacchioni G, Galli A, Costagli C..  (2008)  Novel AMPA and kainate receptor antagonists containing the pyrazolo[1,5-c]quinazoline ring system: Synthesis and structure-activity relationships.,  16  (5): [PMID:18063372] [10.1016/j.bmc.2007.11.046]

3. Jiang X, Wu K, Bai R, Zhang P, Zhang Y..  (2022)  Functionalized quinoxalinones as privileged structures with broad-ranging pharmacological activities.,  229  [PMID:34998058] [10.1016/j.ejmech.2021.114085]

4. Haghighijoo Z, Zamani L, Moosavi F, Emami S..  (2022)  Therapeutic potential of quinazoline derivatives for Alzheimer's disease: A comprehensive review.,  227  [PMID:34742016] [10.1016/j.ejmech.2021.113949]

Source

Source(1):

• Scientific Literature