ID: ALA1863621

Max Phase: Preclinical

Molecular Formula: C4H5N7

Molecular Weight: 151.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2cnnn2n1

Standard InChI:  InChI=1S/C4H5N7/c5-3-2-1-7-10-11(2)9-4(6)8-3/h1H,(H4,5,6,8,9)

Standard InChI Key:  FWRIHNYUKAMWRL-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: 151.13

Molecular Weight (Monoisotopic): 151.0606

AlogP: -1.32

#Rotatable Bonds: 0

Polar Surface Area: 108.01

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.74

CX LogD: -0.74

Aromatic Rings: 2

Heavy Atoms: 11

QED Weighted: 0.48

Np Likeness Score: -1.61

References

1. PubChem BioAssay data set, 

2. Simister PC, Luccarelli J, Thompson S, Appella DH, Feller SM, Hamilton AD..  (2013)  Novel inhibitors of a Grb2 SH3C domain interaction identified by a virtual screen.,  21  (14): [PMID:23182216] [10.1016/j.bmc.2012.10.023]

3. 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(3):

• Scientific Literature
• PubChem BioAssays
• CO-ADD antimicrobial screening data