ID: ALA3415442
Chembl Id: CHEMBL3415442
PubChem CID: 9603270
Max Phase: Preclinical
Molecular Formula: C7H7ClN2
Molecular Weight: 154.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N/N=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C7H7ClN2/c8-7-3-1-6(2-4-7)5-10-9/h1-5H,9H2/b10-5+
Standard InChI Key: YURDSJGWWXAEBA-BJMVGYQFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 154.60 | Molecular Weight (Monoisotopic): 154.0298 | AlogP: 1.63 | #Rotatable Bonds: 1 |
| Polar Surface Area: 38.38 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.94 | CX LogP: 2.01 | CX LogD: 2.01 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.37 | Np Likeness Score: -1.18 |
| 1. Abd El-Gaber MK, Hassan HY, Mahfouz NM, Farag HH, Bekhit AA.. (2015) Synthesis, biological investigation and molecular docking study of N-malonyl-1,2-dihydroisoquinoline derivatives as brain specific and shelf-stable MAO inhibitors., 93 [PMID:25732770] [10.1016/j.ejmech.2015.02.039] |
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