5-(4-chlorobutyl)-2-thioxo-2,3-dihydro-1H-pyrano[2,3-d]pyrimidine-4,7-dione

ID: ALA5275861

Chembl Id: CHEMBL5275861

Max Phase: Preclinical

Molecular Formula: C11H11ClN2O3S

Molecular Weight: 286.74

Names and Identifiers

Canonical SMILES:  O=c1cc(CCCCCl)c2c(=O)[nH]c(=S)[nH]c2o1

Standard InChI:  InChI=1S/C11H11ClN2O3S/c12-4-2-1-3-6-5-7(15)17-10-8(6)9(16)13-11(18)14-10/h5H,1-4H2,(H2,13,14,16,18)

Standard InChI Key:  MPGUIRLUDNXCFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275861

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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: 286.74

Molecular Weight (Monoisotopic): 286.0179

AlogP: 2.10

#Rotatable Bonds: 4

Polar Surface Area: 78.86

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.81

CX Basic pKa: ┄

CX LogP: 1.76

CX LogD: 1.62

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.51

Np Likeness Score: -0.24

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