| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396943
Max Phase: Preclinical
Molecular Formula: C12H13N7O
Molecular Weight: 271.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(/N=N/c2c(N)nc(N)nc2N)cc1
Standard InChI: InChI=1S/C12H13N7O/c1-6(20)7-2-4-8(5-3-7)18-19-9-10(13)16-12(15)17-11(9)14/h2-5H,1H3,(H6,13,14,15,16,17)/b19-18+
Standard InChI Key: ZTNPABNQGFLCGN-VHEBQXMUSA-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: 271.28 | Molecular Weight (Monoisotopic): 271.1182 | AlogP: 1.84 | #Rotatable Bonds: 3 |
| Polar Surface Area: 145.63 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.82 | CX LogP: 1.39 | CX LogD: 1.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.71 |
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):