10-methyl-7-(naphthalen-1-yl)chromeno[3',4':5,6]pyrano[2,3-d]pyrimidine-6,8(7H,9H)-dione

ID: ALA5289643

Chembl Id: CHEMBL5289643

Max Phase: Preclinical

Molecular Formula: C25H16N2O4

Molecular Weight: 408.41

Names and Identifiers

Canonical SMILES:  Cc1nc2c(c(=O)[nH]1)C(c1cccc3ccccc13)c1c(c3ccccc3oc1=O)O2

Standard InChI:  InChI=1S/C25H16N2O4/c1-13-26-23(28)21-19(16-11-6-8-14-7-2-3-9-15(14)16)20-22(31-24(21)27-13)17-10-4-5-12-18(17)30-25(20)29/h2-12,19H,1H3,(H,26,27,28)

Standard InChI Key:  PBYKIRCIVLLRMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289643

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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: 408.41

Molecular Weight (Monoisotopic): 408.1110

AlogP: 4.62

#Rotatable Bonds: 1

Polar Surface Area: 85.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.03

CX Basic pKa: ┄

CX LogP: 3.05

CX LogD: 2.97

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.43

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