ID: ALA3244700

Max Phase: Preclinical

Molecular Formula: C10H13N5O4S

Molecular Weight: 299.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSc1ncnc2c1nnn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C10H13N5O4S/c1-20-9-5-8(11-3-12-9)15(14-13-5)10-7(18)6(17)4(2-16)19-10/h3-4,6-7,10,16-18H,2H2,1H3/t4-,6-,7-,10-/m1/s1

Standard InChI Key:  HEJKQJOMZUUYIM-KQYNXXCUSA-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: 299.31

Molecular Weight (Monoisotopic): 299.0688

AlogP: -1.45

#Rotatable Bonds: 3

Polar Surface Area: 126.41

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:

CX LogP: -0.69

CX LogD: -0.69

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.46

Np Likeness Score: -0.15

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]

2. Elliott RD, Montgomery JA..  (1977)  Analogues of 8-azainosine.,  20  (1): [PMID:556773] [10.1021/jm00211a024]

Source

Source(1):

• Scientific Literature