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

ID: ALA4795941

PubChem CID: 162673704

Max Phase: Preclinical

Molecular Formula: C20H15N3O4S

Molecular Weight: 393.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1cc(CSc2nc3ccccc3c(=O)n2Cc2ccccn2)occ1O

Standard InChI:  InChI=1S/C20H15N3O4S/c24-17-9-14(27-11-18(17)25)12-28-20-22-16-7-2-1-6-15(16)19(26)23(20)10-13-5-3-4-8-21-13/h1-9,11,25H,10,12H2

Standard InChI Key:  DBGQRQZUEFEVJO-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4795941

   ---

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: 393.42

Molecular Weight (Monoisotopic): 393.0783

AlogP: 2.79

#Rotatable Bonds: 5

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: 8.89

CX Basic pKa: 3.75

CX LogP: 2.72

CX LogD: 2.70

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -1.42

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