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SID17433637
ID: ALA1372598
Chembl Id: CHEMBL1372598
PubChem CID: 2949456
Max Phase: Preclinical
Molecular Formula: C15H19N3O4
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC(=NOC(=O)CCC1CCCC1)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H19N3O4/c16-15(12-6-3-7-13(10-12)18(20)21)17-22-14(19)9-8-11-4-1-2-5-11/h3,6-7,10-11H,1-2,4-5,8-9H2,(H2,16,17)
Standard InChI Key: BBEOAHCDXBORTD-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: 305.33 | Molecular Weight (Monoisotopic): 305.1376 | AlogP: 2.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 107.82 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.40 | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.29 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
