ID: ALA2005519
Chembl Id: CHEMBL2005519
PubChem CID: 676066
Max Phase: Preclinical
Molecular Formula: C16H17N3O5
Molecular Weight: 331.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1N1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1
Standard InChI: InChI=1S/C16H17N3O5/c1-23-13-5-3-2-4-12(13)17-8-10-18(11-9-17)16(20)14-6-7-15(24-14)19(21)22/h2-7H,8-11H2,1H3
Standard InChI Key: VLHRWDNJVHFQJR-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: 331.33 | Molecular Weight (Monoisotopic): 331.1168 | AlogP: 2.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.22 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.78 |
| 1. PubChem BioAssay data set, |
Source(1):
