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

ID: ALA5290916

Chembl Id: CHEMBL5290916

Max Phase: Preclinical

Molecular Formula: C25H22BrN3O4S

Molecular Weight: 540.44

Names and Identifiers

Canonical SMILES:  O=C(C1=C(c2ccccc2O)Oc2[nH]c(=S)[nH]c(=O)c2C1c1ccc(Br)cc1)N1CCCCC1

Standard InChI:  InChI=1S/C25H22BrN3O4S/c26-15-10-8-14(9-11-15)18-19(24(32)29-12-4-1-5-13-29)21(16-6-2-3-7-17(16)30)33-23-20(18)22(31)27-25(34)28-23/h2-3,6-11,18,30H,1,4-5,12-13H2,(H2,27,28,31,34)

Standard InChI Key:  WPOUQOMVZWKVAU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290916

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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: 540.44

Molecular Weight (Monoisotopic): 539.0514

AlogP: 4.85

#Rotatable Bonds: 3

Polar Surface Area: 98.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.74

CX Basic pKa: 0.16

CX LogP: 3.91

CX LogD: 3.74

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.62

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