| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396933
Max Phase: Preclinical
Molecular Formula: C17H19ClN4
Molecular Weight: 278.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(/C=C/c2ccccc2)=N/NC(=N)N)cc1.Cl
Standard InChI: InChI=1S/C17H18N4.ClH/c1-13-7-10-15(11-8-13)16(20-21-17(18)19)12-9-14-5-3-2-4-6-14;/h2-12H,1H3,(H4,18,19,21);1H/b12-9+,20-16+;
Standard InChI Key: RPHAHGPEIHLZNN-JNDFZVOESA-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: 278.36 | Molecular Weight (Monoisotopic): 278.1531 | AlogP: 2.90 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.56 | CX LogP: 3.69 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.46 | 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):