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SID4264314
ID: ALA1452403
Chembl Id: CHEMBL1452403
PubChem CID: 752372
Max Phase: Preclinical
Molecular Formula: C17H22N4O3
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCOC(=O)N1CCN(Cc2nc(-c3ccc(C)cc3)no2)CC1
Standard InChI: InChI=1S/C17H22N4O3/c1-3-23-17(22)21-10-8-20(9-11-21)12-15-18-16(19-24-15)14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
Standard InChI Key: SNDJOPGWQLFXKK-UHFFFAOYSA-N
Associated Targets(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: 330.39 | Molecular Weight (Monoisotopic): 330.1692 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.70 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 5.03 | CX LogP: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.86 | Np Likeness Score: -2.27 |
References
| 1. PubChem BioAssay data set, |
