4-imino-8,8-dimethyl-3-(naphthalen-1-yl)-5-phenyl-5,7,8,9-tetrahydro-3H-chromeno[2,3-d]pyrimidin-6(4H)-one

ID: ALA5274570

Chembl Id: CHEMBL5274570

Max Phase: Preclinical

Molecular Formula: C29H25N3O2

Molecular Weight: 447.54

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)Oc1ncn(-c3cccc4ccccc34)c(=N)c1C2c1ccccc1

Standard InChI:  InChI=1S/C29H25N3O2/c1-29(2)15-22(33)25-23(16-29)34-28-26(24(25)19-10-4-3-5-11-19)27(30)32(17-31-28)21-14-8-12-18-9-6-7-13-20(18)21/h3-14,17,24,30H,15-16H2,1-2H3

Standard InChI Key:  NJGPYMFTPCLITR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274570

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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: 447.54

Molecular Weight (Monoisotopic): 447.1947

AlogP: 5.67

#Rotatable Bonds: 2

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: 5.59

CX LogP: 5.27

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -0.51

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