ethyl 14-(4-chlorophenyl)-2,13-dioxo-13,14-dihydrochromeno[3',4':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidine-3(2H)-carboxylate

ID: ALA5289319

Chembl Id: CHEMBL5289319

Max Phase: Preclinical

Molecular Formula: C24H15ClN4O6

Molecular Weight: 490.86

Names and Identifiers

Canonical SMILES:  CCOC(=O)n1c(=O)nc2c3c(ncn21)Oc1c(c(=O)oc2ccccc12)C3c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H15ClN4O6/c1-2-33-24(32)29-23(31)27-20-18-16(12-7-9-13(25)10-8-12)17-19(35-21(18)26-11-28(20)29)14-5-3-4-6-15(14)34-22(17)30/h3-11,16H,2H2,1H3

Standard InChI Key:  WGGXOWHONPBTGO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289319

   ---

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: 490.86

Molecular Weight (Monoisotopic): 490.0680

AlogP: 3.94

#Rotatable Bonds: 2

Polar Surface Area: 117.93

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.33

Np Likeness Score: -0.56

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