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ID: ALA1451660
Max Phase: Preclinical
Molecular Formula: C16H19N3O4
Molecular Weight: 317.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(OCc2cc(C(=O)N3CCCC(O)C3)no2)cn1
Standard InChI: InChI=1S/C16H19N3O4/c1-11-4-5-13(8-17-11)22-10-14-7-15(18-23-14)16(21)19-6-2-3-12(20)9-19/h4-5,7-8,12,20H,2-3,6,9-10H2,1H3
Standard InChI Key: JOKJCCSVADDGDO-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 |
|---|
Properties
| Molecular Weight: 317.35 | Molecular Weight (Monoisotopic): 317.1376 | AlogP: 1.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.32 | CX LogP: 0.20 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.92 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
