ID: ALA1650761

Max Phase: Preclinical

Molecular Formula: C9H12BrN2O5P

Molecular Weight: 339.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n(C/C=C/CCP(=O)(O)O)cc1Br

Standard InChI:  InChI=1S/C9H12BrN2O5P/c10-7-6-12(9(14)11-8(7)13)4-2-1-3-5-18(15,16)17/h1-2,6H,3-5H2,(H,11,13,14)(H2,15,16,17)/b2-1+

Standard InChI Key:  UBSZOBUHNRQZAW-OWOJBTEDSA-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: 339.08

Molecular Weight (Monoisotopic): 337.9667

AlogP: 0.42

#Rotatable Bonds: 5

Polar Surface Area: 112.39

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.81

CX Basic pKa:

CX LogP: -0.02

CX LogD: -2.39

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.53

Np Likeness Score: -0.08

References

1. Topalis D, Pradère U, Roy V, Caillat C, Azzouzi A, Broggi J, Snoeck R, Andrei G, Lin J, Eriksson S, Alexandre JA, El-Amri C, Deville-Bonne D, Meyer P, Balzarini J, Agrofoglio LA..  (2011)  Novel antiviral C5-substituted pyrimidine acyclic nucleoside phosphonates selected as human thymidylate kinase substrates.,  54  (1): [PMID:21128666] [10.1021/jm1011462]

Source

Source(1):

• Scientific Literature