ID: ALA3142946

Max Phase: Preclinical

Molecular Formula: C11H14N4O3S

Molecular Weight: 282.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1

Standard InChI:  InChI=1S/C11H14N4O3S/c1-19-11-9-10(12-4-13-11)15(5-14-9)8-2-6(17)7(3-16)18-8/h4-8,16-17H,2-3H2,1H3/t6-,7+,8+/m0/s1

Standard InChI Key:  YRNDGOJOSCJYAI-XLPZGREQSA-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: 282.33

Molecular Weight (Monoisotopic): 282.0787

AlogP: 0.19

#Rotatable Bonds: 3

Polar Surface Area: 93.29

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.89

CX Basic pKa: 3.33

CX LogP: 0.27

CX LogD: 0.27

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.61

Np Likeness Score: 0.47

References

1. Krenitsky TA, Rideout JL, Koszalka GW, Inmon RB, Chao EY, Elion GB, Latter VS, Williams RB..  (1982)  Pyrazolo[3,4-d]pyrimidine ribonucleosides as anticoccidials. 1. Synthesis and activity of some nucleosides of purines and 4-(alkylthio)pyrazolo[3,4-d]pyrimidines.,  25  (1): [PMID:7086819] [10.1021/jm00343a007]

Source

Source(1):

• Scientific Literature