ID: ALA25693

Max Phase: Preclinical

Molecular Formula: C8H12N6O2

Molecular Weight: 224.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2ncn(COCCO)c2n1

Standard InChI:  InChI=1S/C8H12N6O2/c9-6-5-7(13-8(10)12-6)14(3-11-5)4-16-2-1-15/h3,15H,1-2,4H2,(H4,9,10,12,13)

Standard InChI Key:  CSMCRCLIPQDIKB-UHFFFAOYSA-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: 224.22

Molecular Weight (Monoisotopic): 224.1022

AlogP: -1.04

#Rotatable Bonds: 4

Polar Surface Area: 125.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.87

CX LogP: -1.08

CX LogD: -1.10

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: -0.36

References

1. Kim D, Kim H, Chae Y.  (1994)  Design and synthesis of 6-fluoropurine acyclonucleosides : potential prodrugs of acyclovir and ganciclovir,  4  (11): [10.1016/S0960-894X(01)80350-4]

2. Johnson BM, Shu YZ, Zhuo X, Meanwell NA..  (2020)  Metabolic and Pharmaceutical Aspects of Fluorinated Compounds.,  63  (12): [PMID:32182061] [10.1021/acs.jmedchem.9b01877]

Source

Source(1):

• Scientific Literature