ID: ALA611883

Max Phase: Preclinical

Molecular Formula: C17H26N4O4S

Molecular Weight: 382.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCSc1ncnc2c1cnn2C1O[C@H](CO)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C17H26N4O4S/c1-2-3-4-5-6-7-26-16-11-8-20-21(15(11)18-10-19-16)17-14(24)13(23)12(9-22)25-17/h8,10,12-14,17,22-24H,2-7,9H2,1H3/t12-,13-,14-,17?/m1/s1

Standard InChI Key:  OCMDWRPNQZMAQO-OMNQEHGGSA-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: 382.49

Molecular Weight (Monoisotopic): 382.1675

AlogP: 1.50

#Rotatable Bonds: 9

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: 1.86

CX LogD: 1.86

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.34

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