ID: ALA347128

Max Phase: Preclinical

Molecular Formula: C13H13N5O2

Molecular Weight: 271.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C13H13N5O2/c19-7-6-18-8-14-10-11(18)16-13(17-12(10)20)15-9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H2,15,16,17,20)

Standard InChI Key:  STQPWMSEOLADHB-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: 271.28

Molecular Weight (Monoisotopic): 271.1069

AlogP: 1.27

#Rotatable Bonds: 4

Polar Surface Area: 96.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 0.75

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.66

Np Likeness Score: -1.26

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. Manikowski A, Verri A, Lossani A, Gebhardt BM, Gambino J, Focher F, Spadari S, Wright GE..  (2005)  Inhibition of herpes simplex virus thymidine kinases by 2-phenylamino-6-oxopurines and related compounds: structure-activity relationships and antiherpetic activity in vivo.,  48  (11): [PMID:15916444] [10.1021/jm049059x]

Source

Source(1):

• Scientific Literature