ID: ALA2436556
Chembl Id: CHEMBL2436556
PubChem CID: 73346447
Max Phase: Preclinical
Molecular Formula: C8H9Cl2N3
Molecular Weight: 181.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC1=Nc2cc(Cl)ccc2CN1
Standard InChI: InChI=1S/C8H8ClN3.ClH/c9-6-2-1-5-4-11-8(10)12-7(5)3-6;/h1-3H,4H2,(H3,10,11,12);1H
Standard InChI Key: DRRYBJKRHULBHY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 181.63 | Molecular Weight (Monoisotopic): 181.0407 | AlogP: 1.39 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 50.41 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.27 | CX LogP: 1.08 | CX LogD: -0.32 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: -0.22 |
| 1. Dukat M, Alix K, Worsham J, Khatri S, Schulte MK.. (2013) 2-Amino-6-chloro-3,4-dihydroquinazoline: A novel 5-HT3 receptor antagonist with antidepressant character., 23 (21): [PMID:24035337] [10.1016/j.bmcl.2013.08.072] |
Source(1):
