ID: ALA88298
Max Phase: Preclinical
Molecular Formula: C12H12N2O
Molecular Weight: 200.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1CC1Nc1cccc2cnccc12
Standard InChI: InChI=1S/C12H12N2O/c15-12-6-11(12)14-10-3-1-2-8-7-13-5-4-9(8)10/h1-5,7,11-12,14-15H,6H2
Standard InChI Key: BPQQKAGALJGVOC-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 200.24 | Molecular Weight (Monoisotopic): 200.0950 | AlogP: 1.78 | #Rotatable Bonds: 2 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.43 | CX LogP: 0.54 | CX LogD: 0.53 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.78 | Np Likeness Score: -0.48 |
| 1. Srivastava SK, Chauhan P, Agarwal S, Bhaduri A, Singh S, Fatma N, Chatterjee R, Bose C, Srivastava V. (1996) Syntheses and antifilarial profile of 5-amino and 5,8-diamino-isoquinoline derivatives: A new class of antifilarial agents, 6 (22): [10.1016/S0960-894X(96)00458-1] |
Source(1):
