ID: ALA154209

Max Phase: Preclinical

Molecular Formula: C14H15N5O2

Molecular Weight: 285.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCn1cnc2c(O)nc(Nc3ccccc3)nc21

Standard InChI:  InChI=1S/C14H15N5O2/c1-21-8-7-19-9-15-11-12(19)17-14(18-13(11)20)16-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H2,16,17,18,20)

Standard InChI Key:  GAGYIXNTGLUHEZ-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: 285.31

Molecular Weight (Monoisotopic): 285.1226

AlogP: 1.92

#Rotatable Bonds: 5

Polar Surface Area: 85.09

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.47

CX Basic pKa: 0.75

CX LogP: 2.29

CX LogD: 2.29

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.55

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. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box,  [10.6019/CHEMBL4513161]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data