4-amino-10-(thiophen-2-yl)-6H-pyrano[2,3-d:5,6-d']dipyrimidine-7,9(8H,10H)-dione

ID: ALA5290559

Chembl Id: CHEMBL5290559

Max Phase: Preclinical

Molecular Formula: C13H9N5O3S

Molecular Weight: 315.31

Names and Identifiers

Canonical SMILES:  Nc1ncnc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1

Standard InChI:  InChI=1S/C13H9N5O3S/c14-10-9-8(15-4-16-10)6(5-2-1-3-22-5)7-11(19)17-13(20)18-12(7)21-9/h1-4,6H,(H2,14,15,16)(H2,17,18,19,20)

Standard InChI Key:  OATTZEZLYGKBCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290559

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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: 315.31

Molecular Weight (Monoisotopic): 315.0426

AlogP: 0.78

#Rotatable Bonds: 1

Polar Surface Area: 126.75

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.39

CX Basic pKa: 3.86

CX LogP: 0.39

CX LogD: 0.35

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -0.92

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