ID: ALA444696

Max Phase: Preclinical

Molecular Formula: C8H8N4S2

Molecular Weight: 224.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSSc1ncnc2nc[nH]c12

Standard InChI:  InChI=1S/C8H8N4S2/c1-2-3-13-14-8-6-7(10-4-9-6)11-5-12-8/h2,4-5H,1,3H2,(H,9,10,11,12)

Standard InChI Key:  HSQBKWFKQCEING-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 224.31

Molecular Weight (Monoisotopic): 224.0190

AlogP: 2.28

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.63

CX Basic pKa: 2.15

CX LogP: 1.95

CX LogD: 1.93

Aromatic Rings: 2

Heavy Atoms: 14

QED Weighted: 0.37

Np Likeness Score: -0.31

References

1. Miron T, Arditti F, Konstantinovski L, Rabinkov A, Mirelman D, Berrebi A, Wilchek M..  (2009)  Novel derivatives of 6-mercaptopurine: synthesis, characterization and antiproliferative activities of S-allylthio-mercaptopurines.,  44  (2): [PMID:18467007] [10.1016/j.ejmech.2008.03.027]

Source

Source(1):

• Scientific Literature