ID: ALA152338

Max Phase: Preclinical

Molecular Formula: C14H13N5O

Molecular Weight: 267.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C14H13N5O/c1-2-8-19-9-15-11-12(19)17-14(18-13(11)20)16-10-6-4-3-5-7-10/h2-7,9H,1,8H2,(H2,16,17,18,20)

Standard InChI Key:  XNNTZLFLHGTMNW-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: 267.29

Molecular Weight (Monoisotopic): 267.1120

AlogP: 2.46

#Rotatable Bonds: 4

Polar Surface Area: 75.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.50

CX Basic pKa: 0.91

CX LogP: 3.07

CX LogD: 3.07

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.71

Np Likeness Score: -1.35

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