ID: ALA2288609
Chembl Id: CHEMBL2288609
Max Phase: Preclinical
Molecular Formula: C10H13ClN2
Molecular Weight: 196.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)ccc1/N=C/N(C)C
Standard InChI: InChI=1S/C10H13ClN2/c1-8-6-9(11)4-5-10(8)12-7-13(2)3/h4-7H,1-3H3/b12-7+
Standard InChI Key: STUSTWKEFDQFFZ-KPKJPENVSA-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: 196.68 | Molecular Weight (Monoisotopic): 196.0767 | AlogP: 2.87 | #Rotatable Bonds: 2 |
| Polar Surface Area: 15.60 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.37 | CX LogP: 2.70 | CX LogD: 1.13 |
| Aromatic Rings: 1 | Heavy Atoms: 13 | QED Weighted: 0.52 | Np Likeness Score: -1.60 |
| 1. Wu SF, Huang J, Ye GY.. (2013) Molecular cloning and pharmacological characterisation of a tyramine receptor from the rice stem borer, Chilo suppressalis (Walker)., 69 (1): [PMID:23129510] [10.1002/ps.3378] |
Source(1):
