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

ID: ALA5287852

Chembl Id: CHEMBL5287852

Max Phase: Preclinical

Molecular Formula: C26H25N3O2

Molecular Weight: 411.51

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2cnc3c(c2=N)C(c2ccccc2)C2=C(CC(C)(C)CC2=O)O3)c1

Standard InChI:  InChI=1S/C26H25N3O2/c1-16-8-7-11-18(12-16)29-15-28-25-23(24(29)27)21(17-9-5-4-6-10-17)22-19(30)13-26(2,3)14-20(22)31-25/h4-12,15,21,27H,13-14H2,1-3H3

Standard InChI Key:  CNXZZVNWGGJMLN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287852

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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: 411.51

Molecular Weight (Monoisotopic): 411.1947

AlogP: 4.83

#Rotatable Bonds: 2

Polar Surface Area: 67.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.06

CX LogP: 4.79

CX LogD: 4.78

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -0.79

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