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

ID: ALA5275529

Chembl Id: CHEMBL5275529

Max Phase: Preclinical

Molecular Formula: C24H15ClN4O5

Molecular Weight: 474.86

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1nc2c3c(ncn2n1)Oc1c(c(=O)oc2ccccc12)C3c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C24H15ClN4O5/c1-2-32-24(31)20-27-21-18-16(12-7-9-13(25)10-8-12)17-19(34-22(18)26-11-29(21)28-20)14-5-3-4-6-15(14)33-23(17)30/h3-11,16H,2H2,1H3

Standard InChI Key:  MNSMJWRAPJXLNN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275529

   ---

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: 474.86

Molecular Weight (Monoisotopic): 474.0731

AlogP: 4.35

#Rotatable Bonds: 3

Polar Surface Area: 108.82

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: -1.05

References

1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M..  (2021)  A review: Biologically active 3,4-heterocycle-fused coumarins.,  212  [PMID:33276991] [10.1016/j.ejmech.2020.113034]

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