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SID7964976
ID: ALA1562698
Chembl Id: CHEMBL1562698
PubChem CID: 5307339
Max Phase: Preclinical
Molecular Formula: C19H19N3O
Molecular Weight: 305.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CCc1nc2ccccc2[nH]1)N1CCc2ccccc2C1
Standard InChI: InChI=1S/C19H19N3O/c23-19(22-12-11-14-5-1-2-6-15(14)13-22)10-9-18-20-16-7-3-4-8-17(16)21-18/h1-8H,9-13H2,(H,20,21)
Standard InChI Key: XROSLWBORUQKNC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 305.38 | Molecular Weight (Monoisotopic): 305.1528 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 48.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.82 | CX Basic pKa: 5.38 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.81 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
