ID: ALA152256

Max Phase: Preclinical

Molecular Formula: C13H10F3N5O

Molecular Weight: 309.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2ncnc1-2

Standard InChI:  InChI=1S/C13H10F3N5O/c14-13(15,16)5-7-2-1-3-8(4-7)19-12-20-10-9(11(22)21-12)17-6-18-10/h1-4,6H,5H2,(H3,17,18,19,20,21,22)

Standard InChI Key:  LYMSMIVPXNLRNH-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: 309.25

Molecular Weight (Monoisotopic): 309.0837

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 86.72

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.81

CX Basic pKa:

CX LogP: 3.08

CX LogD: 2.17

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.90

References

1. Xu H, Maga G, Focher F, Smith ER, Spadari S, Gambino J, Wright GE..  (1995)  Synthesis, properties, and pharmacokinetic studies of N2-phenylguanine derivatives as inhibitors of herpes simplex virus thymidine kinases.,  38  (1): [PMID:7837239] [10.1021/jm00001a010]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays