ID: ALA285398

Max Phase: Preclinical

Molecular Formula: C9H13N6O3P

Molecular Weight: 284.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2ncn(CC/C=C/P(=O)(O)O)c2n1

Standard InChI:  InChI=1S/C9H13N6O3P/c10-7-6-8(14-9(11)13-7)15(5-12-6)3-1-2-4-19(16,17)18/h2,4-5H,1,3H2,(H2,16,17,18)(H4,10,11,13,14)/b4-2+

Standard InChI Key:  HTDBQGIUOZUYHF-DUXPYHPUSA-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: 284.22

Molecular Weight (Monoisotopic): 284.0787

AlogP: 0.07

#Rotatable Bonds: 4

Polar Surface Area: 153.17

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.62

CX Basic pKa: 5.69

CX LogP: -3.24

CX LogD: -3.50

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: -0.03

References

1. Harnden MR, Parkin A, Parratt MJ, Perkins RM..  (1993)  Novel acyclonucleotides: synthesis and antiviral activity of alkenylphosphonic acid derivatives of purines and a pyrimidine.,  36  (10): [PMID:8496903] [10.1021/jm00062a006]

Source

Source(1):

• Scientific Literature