ID: ALA611277

Max Phase: Preclinical

Molecular Formula: C16H24N4O4S

Molecular Weight: 368.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H24N4O4S/c1-2-3-4-5-6-25-15-10-7-19-20(14(10)17-9-18-15)16-13(23)12(22)11(8-21)24-16/h7,9,11-13,16,21-23H,2-6,8H2,1H3/t11-,12-,13-,16?/m1/s1

Standard InChI Key:  PRKPMSIEFNWPRM-QMCPWEQMSA-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: 368.46

Molecular Weight (Monoisotopic): 368.1518

AlogP: 1.11

#Rotatable Bonds: 8

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: 1.41

CX LogD: 1.41

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.36

Np Likeness Score: -0.19

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