ID: ALA611891

Max Phase: Preclinical

Molecular Formula: C13H18N4O4S

Molecular Weight: 326.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H18N4O4S/c1-2-3-22-12-7-4-16-17(11(7)14-6-15-12)13-10(20)9(19)8(5-18)21-13/h4,6,8-10,13,18-20H,2-3,5H2,1H3/t8-,9-,10-,13?/m1/s1

Standard InChI Key:  XHSYKYUFQZBPEI-PNFNOFIGSA-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: 326.38

Molecular Weight (Monoisotopic): 326.1049

AlogP: -0.06

#Rotatable Bonds: 5

Polar Surface Area: 113.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.42

CX Basic pKa: 2.19

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.52

Np Likeness Score: -0.32

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