| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2396939
Max Phase: Preclinical
Molecular Formula: C4H5ClN6O
Molecular Weight: 152.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Nc1n[nH]c(=O)n2ncnc12
Standard InChI: InChI=1S/C4H4N6O.ClH/c5-2-3-6-1-7-10(3)4(11)9-8-2;/h1H,(H2,5,8)(H,9,11);1H
Standard InChI Key: IXCSXJQDTCEVKJ-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: 152.12 | Molecular Weight (Monoisotopic): 152.0447 | AlogP: -1.61 | #Rotatable Bonds: 0 |
| Polar Surface Area: 101.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: | CX LogP: -1.32 | CX LogD: -1.34 |
| Aromatic Rings: 2 | Heavy Atoms: 11 | QED Weighted: 0.47 | Np Likeness Score: -1.76 |
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):