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

ID: ALA5274535

Chembl Id: CHEMBL5274535

Max Phase: Preclinical

Molecular Formula: C13H9N5O3S2

Molecular Weight: 347.38

Names and Identifiers

Canonical SMILES:  Nc1nc(S)nc2c1Oc1[nH]c(=O)[nH]c(=O)c1C2c1cccs1

Standard InChI:  InChI=1S/C13H9N5O3S2/c14-9-8-7(15-13(22)16-9)5(4-2-1-3-23-4)6-10(19)17-12(20)18-11(6)21-8/h1-3,5H,(H3,14,15,16,22)(H2,17,18,19,20)

Standard InChI Key:  XXORNWMWZGDNCE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5274535

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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: 347.38

Molecular Weight (Monoisotopic): 347.0147

AlogP: 1.07

#Rotatable Bonds: 1

Polar Surface Area: 126.75

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: 2.17

CX LogP: 1.16

CX LogD: 1.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.30

Np Likeness Score: -0.96

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