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

ID: ALA5275315

Chembl Id: CHEMBL5275315

Max Phase: Preclinical

Molecular Formula: C25H23N3O2

Molecular Weight: 397.48

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)Oc1ncn(-c3ccccc3)c(=N)c1C2c1ccccc1

Standard InChI:  InChI=1S/C25H23N3O2/c1-25(2)13-18(29)21-19(14-25)30-24-22(20(21)16-9-5-3-6-10-16)23(26)28(15-27-24)17-11-7-4-8-12-17/h3-12,15,20,26H,13-14H2,1-2H3

Standard InChI Key:  POIGBFWPQVDZFZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275315

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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: 397.48

Molecular Weight (Monoisotopic): 397.1790

AlogP: 4.52

#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: 6.01

CX LogP: 4.28

CX LogD: 4.26

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.69

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