ID: ALA4083833

Max Phase: Preclinical

Molecular Formula: C11H11N7O2

Molecular Weight: 273.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c(/N=N/c2ccc(C(=O)O)cc2)c(N)n1

Standard InChI:  InChI=1S/C11H11N7O2/c12-8-7(9(13)16-11(14)15-8)18-17-6-3-1-5(2-4-6)10(19)20/h1-4H,(H,19,20)(H6,12,13,14,15,16)/b18-17+

Standard InChI Key:  KJXBXATYKAWGBL-ISLYRVAYSA-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: 273.26

Molecular Weight (Monoisotopic): 273.0974

AlogP: 1.34

#Rotatable Bonds: 3

Polar Surface Area: 165.86

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.95

CX Basic pKa: 6.82

CX LogP: -0.63

CX LogD: -1.25

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.61

Np Likeness Score: -0.54

References

1. Srinivasan B, Tonddast-Navaei S, Skolnick J..  (2017)  Pocket detection and interaction-weighted ligand-similarity search yields novel high-affinity binders for Myocilin-OLF, a protein implicated in glaucoma.,  27  (17): [PMID:28739043] [10.1016/j.bmcl.2017.07.035]

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 NIH NCI Diversity Set V,  [10.6019/CHEMBL4296182]

Source

Source(2):

• Scientific Literature
• CO-ADD antimicrobial screening data