ID: ALA609814

Max Phase: Preclinical

Molecular Formula: C12H16N4O4S

Molecular Weight: 312.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C12H16N4O4S/c1-2-21-11-6-3-15-16(10(6)13-5-14-11)12-9(19)8(18)7(4-17)20-12/h3,5,7-9,12,17-19H,2,4H2,1H3/t7-,8-,9-,12?/m1/s1

Standard InChI Key:  DFGSVBXISOKGEU-RNRLFLAJSA-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: 312.35

Molecular Weight (Monoisotopic): 312.0892

AlogP: -0.45

#Rotatable Bonds: 4

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: -0.44

CX LogD: -0.44

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.51

Np Likeness Score: -0.35

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