ID: ALA611889

Max Phase: Preclinical

Molecular Formula: C13H16N4O5S

Molecular Weight: 340.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)CSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C13H16N4O5S/c1-6(19)4-23-12-7-2-16-17(11(7)14-5-15-12)13-10(21)9(20)8(3-18)22-13/h2,5,8-10,13,18,20-21H,3-4H2,1H3/t8-,9-,10-,13?/m1/s1

Standard InChI Key:  RHKUHHYAKVTWQO-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: 340.36

Molecular Weight (Monoisotopic): 340.0841

AlogP: -0.88

#Rotatable Bonds: 5

Polar Surface Area: 130.59

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.42

CX Basic pKa: 2.08

CX LogP: -1.20

CX LogD: -1.20

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.47

Np Likeness Score: -0.29

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