ID: ALA3144301

Max Phase: Preclinical

Molecular Formula: C9H16FN4O7P

Molecular Weight: 325.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  N.Nc1nc(=O)n([C@@H]2O[C@@H]3CO[PH](O)(O)O[C@H]3[C@H]2O)cc1F

Standard InChI:  InChI=1S/C9H13FN3O7P.H3N/c10-3-1-13(9(15)12-7(3)11)8-5(14)6-4(19-8)2-18-21(16,17)20-6;/h1,4-6,8,14,16-17,21H,2H2,(H2,11,12,15);1H3/t4-,5-,6-,8-;/m1./s1

Standard InChI Key:  AZJHTKZKRRNOKY-HCXTZZCQSA-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: 325.19

Molecular Weight (Monoisotopic): 325.0475

AlogP: -1.97

#Rotatable Bonds: 1

Polar Surface Area: 149.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: -1.29

CX LogD: -1.30

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.43

Np Likeness Score: 0.63

References

1. Beres J, Bentrude WG, Kruppa G, McKernan PA, Robins RK..  (1985)  Synthesis and antitumor and antiviral activities of a series of 1-beta-D-ribofuranosyl-5-halocytosine (5-halocytidine) cyclic 3',5'-monophosphates.,  28  (4): [PMID:2984417] [10.1021/jm00382a005]

Source

Source(1):

• Scientific Literature