ID: ALA281821

Max Phase: Preclinical

Molecular Formula: C9H14N6O3

Molecular Weight: 254.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2ncn(COC(CO)CO)c2n1

Standard InChI:  InChI=1S/C9H14N6O3/c10-7-6-8(14-9(11)13-7)15(3-12-6)4-18-5(1-16)2-17/h3,5,16-17H,1-2,4H2,(H4,10,11,13,14)

Standard InChI Key:  VRMNUBZQJCWRKA-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: 254.25

Molecular Weight (Monoisotopic): 254.1127

AlogP: -1.68

#Rotatable Bonds: 5

Polar Surface Area: 145.33

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.87

CX LogP: -1.71

CX LogD: -1.73

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: 0.15

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. Martin JC, Jeffrey GA, McGee DP, Tippie MA, Smee DF, Matthews TR, Verheyden JP..  (1985)  Acyclic analogues of 2'-deoxynucleosides related to 9-[(1,3-dihydroxy-2-propoxy)methyl]guanine as potential antiviral agents.,  28  (3): [PMID:3871860] [10.1021/jm00381a015]

3. 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