| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396931
Max Phase: Preclinical
Molecular Formula: C11H13N3O2
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(O)c(C2CC(=O)NC(N)=N2)c1
Standard InChI: InChI=1S/C11H13N3O2/c1-6-2-3-9(15)7(4-6)8-5-10(16)14-11(12)13-8/h2-4,8,15H,5H2,1H3,(H3,12,13,14,16)
Standard InChI Key: RHGIZRPOIZIHSA-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: 219.24 | Molecular Weight (Monoisotopic): 219.1008 | AlogP: 0.58 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 6.71 | CX LogP: 0.85 | CX LogD: 0.77 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.65 | Np Likeness Score: 0.29 |
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):