ID: ALA62326

Max Phase: Preclinical

Molecular Formula: C9H13N4O4P

Molecular Weight: 272.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccnc2c1ncn2CCOCP(=O)(O)O

Standard InChI:  InChI=1S/C9H13N4O4P/c10-7-1-2-11-9-8(7)12-5-13(9)3-4-17-6-18(14,15)16/h1-2,5H,3-4,6H2,(H2,10,11)(H2,14,15,16)

Standard InChI Key:  GWFQKESHLMOELE-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: 272.20

Molecular Weight (Monoisotopic): 272.0674

AlogP: 0.17

#Rotatable Bonds: 5

Polar Surface Area: 123.49

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.57

CX Basic pKa: 5.04

CX LogP: -3.56

CX LogD: -3.81

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.52

Np Likeness Score: -0.75

References

1. Holý A, Günter J, Dvoráková H, Masojídková M, Andrei G, Snoeck R, Balzarini J, De Clercq E..  (1999)  Structure-antiviral activity relationship in the series of pyrimidine and purine N-[2-(2-phosphonomethoxy)ethyl] nucleotide analogues. 1. Derivatives substituted at the carbon atoms of the base.,  42  (12): [PMID:10377214] [10.1021/jm9811256]

Source

Source(1):

• Scientific Literature