5-butyl-2-thioxo-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione

ID: ALA5270112

Chembl Id: CHEMBL5270112

Max Phase: Preclinical

Molecular Formula: C11H12N2O3S

Molecular Weight: 252.29

Names and Identifiers

Canonical SMILES:  CCCCc1cc(=O)oc2[nH]c(=S)[nH]c(=O)c12

Standard InChI:  InChI=1S/C11H12N2O3S/c1-2-3-4-6-5-7(14)16-10-8(6)9(15)12-11(17)13-10/h5H,2-4H2,1H3,(H2,12,13,15,17)

Standard InChI Key:  ZWMBILSXWJDTFK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270112

   ---

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: 252.29

Molecular Weight (Monoisotopic): 252.0569

AlogP: 1.88

#Rotatable Bonds: 3

Polar Surface Area: 78.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 1.84

CX LogD: 1.70

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: -0.29

References

1. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature