10-(thiophen-2-yl)-2,4-dithioxo-3,4,8,10-tetrahydro-1H-pyrano[2,3-d:5,6-d']dipyrimidine-7,9(2H,6H)-dione

ID: ALA5277605

Chembl Id: CHEMBL5277605

Max Phase: Preclinical

Molecular Formula: C13H8N4O3S3

Molecular Weight: 364.43

Names and Identifiers

Canonical SMILES:  O=c1[nH]c2c(c(=O)[nH]1)C(c1cccs1)c1[nH]c(=S)[nH]c(=S)c1O2

Standard InChI:  InChI=1S/C13H8N4O3S3/c18-9-6-5(4-2-1-3-23-4)7-8(11(21)17-13(22)14-7)20-10(6)16-12(19)15-9/h1-3,5H,(H2,14,17,21,22)(H2,15,16,18,19)

Standard InChI Key:  NIQBRYBZDBPWLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277605

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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: 364.43

Molecular Weight (Monoisotopic): 363.9759

AlogP: 2.53

#Rotatable Bonds: 1

Polar Surface Area: 106.53

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.31

CX Basic pKa: ┄

CX LogP: 1.24

CX LogD: 1.19

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -1.01

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