2-(7-methoxy-2-oxo-2H-chromen-4-yl)-9,9-dimethyl-12-phenyl-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one

ID: ALA5290276

Max Phase: Preclinical

Molecular Formula: C30H24N4O5

Molecular Weight: 520.55

Names and Identifiers

Canonical SMILES:  COc1ccc2c(-c3nc4c5c(ncn4n3)OC3=C(C(=O)CC(C)(C)C3)C5c3ccccc3)cc(=O)oc2c1

Standard InChI:  InChI=1S/C30H24N4O5/c1-30(2)13-20(35)25-22(14-30)39-29-26(24(25)16-7-5-4-6-8-16)28-32-27(33-34(28)15-31-29)19-12-23(36)38-21-11-17(37-3)9-10-18(19)21/h4-12,15,24H,13-14H2,1-3H3

Standard InChI Key:  CFZJVKWJMJLSDX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5290276

   ---

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: 520.55

Molecular Weight (Monoisotopic): 520.1747

AlogP: 5.07

#Rotatable Bonds: 3

Polar Surface Area: 108.82

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 5

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: -0.74

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