ID: ALA2261967
Chembl Id: CHEMBL2261967
PubChem CID: 13381228
Max Phase: Preclinical
Molecular Formula: C13H12N2O3
Molecular Weight: 244.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1c2cc3c(cc2nc2n1CCCC2)OCO3
Standard InChI: InChI=1S/C13H12N2O3/c16-13-8-5-10-11(18-7-17-10)6-9(8)14-12-3-1-2-4-15(12)13/h5-6H,1-4,7H2
Standard InChI Key: WYYDRLUJEISMKP-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: 244.25 | Molecular Weight (Monoisotopic): 244.0848 | AlogP: 1.46 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 53.35 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.73 | CX LogP: 1.29 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -0.73 |
| 1. Mahindroo N, Ahmed Z, Bhagat A, Lal Bedi K, Kant Khajuria R, Kumar Kapoor V, Lal Dhar K. (2005) Synthesis and Structure-Activity Relationships of Vasicine Analogues as Bronchodilatory Agents, 14 (6): [10.1007/s00044-006-0141-7] |
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