| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396935
Max Phase: Preclinical
Molecular Formula: C21H23ClN6O2
Molecular Weight: 390.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(/C=C/C=C/c2cccc([N+](=O)[O-])c2)c1.Cl
Standard InChI: InChI=1S/C21H22N6O2.ClH/c1-21(2)25-19(22)24-20(23)26(21)17-11-5-9-15(13-17)7-3-4-8-16-10-6-12-18(14-16)27(28)29;/h3-14H,1-2H3,(H4,22,23,24,25);1H/b7-3+,8-4+;
Standard InChI Key: IMJWNYVSPLVKJU-UQXJJJGTSA-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: 390.45 | Molecular Weight (Monoisotopic): 390.1804 | AlogP: 3.51 | #Rotatable Bonds: 5 |
| Polar Surface Area: 123.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.64 | CX LogP: 3.90 | CX LogD: 3.47 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.48 |
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):