ID: ALA89019
Max Phase: Preclinical
Molecular Formula: C14H12N2O2
Molecular Weight: 240.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1CN(c2cccc3cnccc23)C2CC2O1
Standard InChI: InChI=1S/C14H12N2O2/c17-14-8-16(12-6-13(12)18-14)11-3-1-2-9-7-15-5-4-10(9)11/h1-5,7,12-13H,6,8H2
Standard InChI Key: HIYXBBNLHQQTSS-UHFFFAOYSA-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 |
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| Molecular Weight: 240.26 | Molecular Weight (Monoisotopic): 240.0899 | AlogP: 1.74 | #Rotatable Bonds: 1 |
| Polar Surface Area: 42.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.37 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.71 | Np Likeness Score: 0.36 |
| 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):
