2-(((5-hydroxy-4-oxo-4H-pyran-2-yl)methyl)thio)-3-(pyridin-2-yl)quinazolin-4(3H)-one

ID: ALA4786795

PubChem CID: 162667582

Max Phase: Preclinical

Molecular Formula: C19H13N3O4S

Molecular Weight: 379.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(CSc2nc3ccccc3c(=O)n2-c2ccccn2)occ1O

Standard InChI:  InChI=1S/C19H13N3O4S/c23-15-9-12(26-10-16(15)24)11-27-19-21-14-6-2-1-5-13(14)18(25)22(19)17-7-3-4-8-20-17/h1-10,24H,11H2

Standard InChI Key:  IYRXJFQZLLOIDY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4786795

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 379.40

Molecular Weight (Monoisotopic): 379.0627

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 98.22

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.70

CX Basic pKa: 0.70

CX LogP: 3.16

CX LogD: 3.14

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.43

Np Likeness Score: -1.29

References

1. Sepehri N,Iraji A,Yavari A,Asgari MS,Zamani S,Hosseini S,Bahadorikhalili S,Pirhadi S,Larijani B,Khoshneviszadeh M,Hamedifar H,Mahdavi M,Khoshneviszadeh M.  (2021)  The natural-based optimization of kojic acid conjugated to different thio-quinazolinones as potential anti-melanogenesis agents with tyrosinase inhibitory activity.,  36  [PMID:33640246] [10.1016/j.bmc.2021.116044]

Source

Source(1):

• Scientific Literature