ID: ALA3612190
Chembl Id: CHEMBL3612190
Cas Number: 1004-92-8
PubChem CID: 584299
Max Phase: Preclinical
Molecular Formula: C9H13N
Molecular Weight: 135.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C1=CC2CC=CCN2CC1
Standard InChI: InChI=1S/C9H13N/c1-3-7-10-8-4-2-6-9(10)5-1/h1-3,6,9H,4-5,7-8H2
Standard InChI Key: CJUQLGSHASMMRU-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: 135.21 | Molecular Weight (Monoisotopic): 135.1048 | AlogP: 1.58 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.72 | CX LogP: 1.54 | CX LogD: 0.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.46 | Np Likeness Score: 1.19 |
| 1. Zhang ZH, Zhang HJ, Deng AJ, Wang B, Li ZH, Liu Y, Wu LQ, Wang WJ, Qin HL.. (2015) Synthesis and Structure-Activity Relationships of Quaternary Coptisine Derivatives as Potential Anti-ulcerative Colitis Agents., 58 (18): [PMID:26321079] [10.1021/acs.jmedchem.5b00964] |
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