| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396938
Max Phase: Preclinical
Molecular Formula: C10H21ClN6
Molecular Weight: 224.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCN1CCN=C1C1=NCCN1CCN
Standard InChI: InChI=1S/C10H20N6.ClH/c11-1-5-15-7-3-13-9(15)10-14-4-8-16(10)6-2-12;/h1-8,11-12H2;1H
Standard InChI Key: PHWZGCCLJXFRJB-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: 224.31 | Molecular Weight (Monoisotopic): 224.1749 | AlogP: -1.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.24 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.58 | CX LogP: -2.15 | CX LogD: -4.23 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -0.33 |
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):