ID: ALA610687

Max Phase: Preclinical

Molecular Formula: C15H20N4O4S

Molecular Weight: 352.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@H]1OC(n2ncc3c(SC4CCCC4)ncnc32)[C@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H20N4O4S/c20-6-10-11(21)12(22)15(23-10)19-13-9(5-18-19)14(17-7-16-13)24-8-3-1-2-4-8/h5,7-8,10-12,15,20-22H,1-4,6H2/t10-,11-,12-,15?/m1/s1

Standard InChI Key:  AMOBMTCLNADFRE-IUUYLUPUSA-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: 352.42

Molecular Weight (Monoisotopic): 352.1205

AlogP: 0.47

#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: 2.15

CX LogP: 0.45

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -0.14

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