| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396934
Max Phase: Preclinical
Molecular Formula: C21H29ClN6
Molecular Weight: 364.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2cccc(N)c2)c1.Cl
Standard InChI: InChI=1S/C21H28N6.ClH/c1-21(2)26-19(23)25-20(24)27(21)18-12-6-10-16(14-18)8-4-3-7-15-9-5-11-17(22)13-15;/h5-6,9-14H,3-4,7-8,22H2,1-2H3,(H4,23,24,25,26);1H
Standard InChI Key: MHANNSNEYLLLPM-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: 364.50 | Molecular Weight (Monoisotopic): 364.2375 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.24 | CX LogP: 3.69 | CX LogD: 2.81 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.25 |
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):