3-(4-ethylphenyl)-4-imino-8,8-dimethyl-5-phenyl-5,7,8,9-tetrahydro-3H-chromeno[2,3-d]pyrimidin-6(4H)-one

ID: ALA5269626

Chembl Id: CHEMBL5269626

Max Phase: Preclinical

Molecular Formula: C27H27N3O2

Molecular Weight: 425.53

Names and Identifiers

Canonical SMILES:  CCc1ccc(-n2cnc3c(c2=N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1

Standard InChI:  InChI=1S/C27H27N3O2/c1-4-17-10-12-19(13-11-17)30-16-29-26-24(25(30)28)22(18-8-6-5-7-9-18)23-20(31)14-27(2,3)15-21(23)32-26/h5-13,16,22,28H,4,14-15H2,1-3H3

Standard InChI Key:  AKFHDYAPLXTRNJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269626

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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: 425.53

Molecular Weight (Monoisotopic): 425.2103

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 67.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.22

CX LogP: 5.24

CX LogD: 5.21

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.64

Np Likeness Score: -0.64

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