5-(4-chlorophenyl)-6-imino-7-phenyl-2-thioxo-2,3,6,7-tetrahydro-1H-pyrano[2,3-d:6,5-d']dipyrimidin-4(5H)-one

ID: ALA5274256

Chembl Id: CHEMBL5274256

Max Phase: Preclinical

Molecular Formula: C21H14ClN5O2S

Molecular Weight: 435.90

Names and Identifiers

Canonical SMILES:  N=c1c2c(ncn1-c1ccccc1)Oc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H14ClN5O2S/c22-12-8-6-11(7-9-12)14-15-17(23)27(13-4-2-1-3-5-13)10-24-19(15)29-20-16(14)18(28)25-21(30)26-20/h1-10,14,23H,(H2,25,26,28,30)

Standard InChI Key:  WPBQNKZVDYIKSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274256

   ---

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: 435.90

Molecular Weight (Monoisotopic): 435.0557

AlogP: 4.04

#Rotatable Bonds: 2

Polar Surface Area: 99.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.80

CX Basic pKa: 5.96

CX LogP: 3.71

CX LogD: 3.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: -1.00

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