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

ID: ALA5280034

Chembl Id: CHEMBL5280034

Max Phase: Preclinical

Molecular Formula: C26H25N3O3

Molecular Weight: 427.50

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2cnc3c(c2=N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)cc1

Standard InChI:  InChI=1S/C26H25N3O3/c1-26(2)13-19(30)22-20(14-26)32-25-23(21(22)16-7-5-4-6-8-16)24(27)29(15-28-25)17-9-11-18(31-3)12-10-17/h4-12,15,21,27H,13-14H2,1-3H3

Standard InChI Key:  ZDXNJTLKVLSBGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280034

   ---

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: 427.50

Molecular Weight (Monoisotopic): 427.1896

AlogP: 4.53

#Rotatable Bonds: 3

Polar Surface Area: 77.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.32

CX LogP: 4.12

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.67

Np Likeness Score: -0.55

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