7-(2-hydroxyphenyl)-5-phenyl-6-(piperidine-1-carbonyl)-2-thioxo-2,3-dihydro-1H-pyrano[2,3-d]pyrimidin-4(5H)-one

ID: ALA5271257

Chembl Id: CHEMBL5271257

Max Phase: Preclinical

Molecular Formula: C25H23N3O4S

Molecular Weight: 461.54

Names and Identifiers

Canonical SMILES:  O=C(C1=C(c2ccccc2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccccc1)N1CCCCC1

Standard InChI:  InChI=1S/C25H23N3O4S/c29-17-12-6-5-11-16(17)21-19(24(31)28-13-7-2-8-14-28)18(15-9-3-1-4-10-15)20-22(30)26-25(33)27-23(20)32-21/h1,3-6,9-12,18,29H,2,7-8,13-14H2,(H2,26,27,30,33)

Standard InChI Key:  GDLUHTWDTWADBQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271257

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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: 461.54

Molecular Weight (Monoisotopic): 461.1409

AlogP: 4.09

#Rotatable Bonds: 3

Polar Surface Area: 98.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.74

CX Basic pKa: 0.16

CX LogP: 3.15

CX LogD: 2.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.54

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