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SID49818186
ID: ALA1593666
Chembl Id: CHEMBL1593666
PubChem CID: 24817254
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc(C(=O)c2c3ccccc3[n+]([O-])n2CCC(N)=O)cc1
Standard InChI: InChI=1S/C18H17N3O3/c1-12-6-8-13(9-7-12)18(23)17-14-4-2-3-5-15(14)21(24)20(17)11-10-16(19)22/h2-9H,10-11H2,1H3,(H2,19,22)
Standard InChI Key: FSPIJWMTJVRVQG-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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 1.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: -0.71 | CX LogD: -0.71 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.71 |
References
| 1. PubChem BioAssay data set, |
