| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396940
Max Phase: Preclinical
Molecular Formula: C5H9N5O
Molecular Weight: 155.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(=O)N=C(N)N=C1N
Standard InChI: InChI=1S/C5H9N5O/c1-10-2-3(11)8-4(6)9-5(10)7/h2H2,1H3,(H4,6,7,8,9,11)
Standard InChI Key: GWLHJCBDRHPHIO-UHFFFAOYSA-N
Associated Targets(Human)
Growth factor receptor-bound protein 2 663 Activities
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 155.16 | Molecular Weight (Monoisotopic): 155.0807 | AlogP: -1.91 | #Rotatable Bonds: 0 |
| Polar Surface Area: 97.07 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.85 | CX Basic pKa: 8.91 | CX LogP: -2.12 | CX LogD: -3.53 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.43 | Np Likeness Score: 0.58 |
References
| 1. 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] |
Source
Source(1):