ID: ALA1333995

Max Phase: Preclinical

Molecular Formula: C16H15N3O

Molecular Weight: 265.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(-c2nc(O)c3ccccc3n2)cc1

Standard InChI:  InChI=1S/C16H15N3O/c1-19(2)12-9-7-11(8-10-12)15-17-14-6-4-3-5-13(14)16(20)18-15/h3-10H,1-2H3,(H,17,18,20)

Standard InChI Key:  DZHPHOFITPYPMO-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: 265.32

Molecular Weight (Monoisotopic): 265.1215

AlogP: 3.07

#Rotatable Bonds: 2

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.72

CX Basic pKa: 3.71

CX LogP: 4.34

CX LogD: 4.34

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

2. Khan KM, Saad SM, Shaikh NN, Hussain S, Fakhri MI, Perveen S, Taha M, Choudhary MI..  (2014)  Synthesis and β-glucuronidase inhibitory activity of 2-arylquinazolin-4(3H)-ones.,  22  (13): [PMID:24844756] [10.1016/j.bmc.2014.04.039]

3. Javaid K, Saad SM, Rasheed S, Moin ST, Syed N, Fatima I, Salar U, Khan KM, Perveen S, Choudhary MI..  (2015)  2-Arylquinazolin-4(3H)-ones: A new class of α-glucosidase inhibitors.,  23  (23): [PMID:26552899] [10.1016/j.bmc.2015.10.038]

4. Wei M, Chai WM, Wang R, Yang Q, Deng Z, Peng Y..  (2017)  Quinazolinone derivatives: Synthesis and comparison of inhibitory mechanisms on α-glucosidase.,  25  (4): [PMID:28110817] [10.1016/j.bmc.2016.09.042]

5. Hrast M, Rožman K, Jukič M, Patin D, Gobec S, Sova M..  (2017)  Synthesis and structure-activity relationship study of novel quinazolinone-based inhibitors of MurA.,  27  (15): [PMID:28579123] [10.1016/j.bmcl.2017.05.064]

6. Brown CE, Kong T, Bordón C, Yolken R, Jones-Brando L, McNulty J..  (2018)  One-pot, multicomponent synthesis of 2,3-disubstituted quinazolin-ones with potent and selective activity against Toxoplasma gondii.,  28  (9): [PMID:29598911] [10.1016/j.bmcl.2018.03.036]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays