ID: ALA3353009

Max Phase: Preclinical

Molecular Formula: C13H16N4OS

Molecular Weight: 276.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC[C@]12CC[C@H](C1)[C@H](n1cnc3c(=S)[nH]cnc31)C2

Standard InChI:  InChI=1S/C13H16N4OS/c18-5-13-2-1-8(3-13)9(4-13)17-7-16-10-11(17)14-6-15-12(10)19/h6-9,18H,1-5H2,(H,14,15,19)/t8-,9-,13-/m1/s1

Standard InChI Key:  GISDVNVWVFSCCT-JRKPZEMJSA-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: 276.36

Molecular Weight (Monoisotopic): 276.1045

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 66.73

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.89

CX Basic pKa: 1.31

CX LogP: 0.76

CX LogD: 0.76

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.83

Np Likeness Score: 0.50

References

1. Dejmek M, Šála M, Hřebabecký H, Dračínský M, Procházková E, Chalupská D, Klíma M, Plačková P, Hájek M, Andrei G, Naesens L, Leyssen P, Neyts J, Balzarini J, Boura E, Nencka R..  (2015)  Norbornane-based nucleoside and nucleotide analogues locked in North conformation.,  23  (1): [PMID:25435471] [10.1016/j.bmc.2014.11.011]

Source

Source(1):

• Scientific Literature