2H-chromeno[2,3-d]pyrimidine-2,4(3H)-dione

ID: ALA611665

Chembl Id: CHEMBL611665

Cas Number: 74901-20-5

PubChem CID: 1403654

Max Phase: Preclinical

Molecular Formula: C11H6N2O3

Molecular Weight: 214.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1nc2oc3ccccc3cc-2c(=O)[nH]1

Standard InChI:  InChI=1S/C11H6N2O3/c14-9-7-5-6-3-1-2-4-8(6)16-10(7)13-11(15)12-9/h1-5H,(H,12,14,15)

Standard InChI Key:  BFMCRAXOACCPEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA611665

   2H-chromeno[2,3-d]pyrimidine-2,4(3H)-dione

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

Calculated Properties

Molecular Weight: 214.18

Molecular Weight (Monoisotopic): 214.0378

AlogP: 0.98

#Rotatable Bonds: ┄

Polar Surface Area: 75.96

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.22

CX Basic pKa: ┄

CX LogP: 0.80

CX LogD: -0.34

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: -0.79

References

1. Pasco MY, Rotili D, Altucci L, Farina F, Rouleau GA, Mai A, Néri C..  (2010)  Characterization of sirtuin inhibitors in nematodes expressing a muscular dystrophy protein reveals muscle cell and behavioral protection by specific sirtinol analogues.,  53  (3): [PMID:20041717] [10.1021/jm9013345]

2. 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