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SID24815343
ID: ALA3198939
Chembl Id: CHEMBL3198939
PubChem CID: 9643155
Max Phase: Preclinical
Molecular Formula: C18H20N2O2
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)(C)c1ccc(/C=N/Nc2cccc(C(=O)O)c2)cc1
Standard InChI: InChI=1S/C18H20N2O2/c1-18(2,3)15-9-7-13(8-10-15)12-19-20-16-6-4-5-14(11-16)17(21)22/h4-12,20H,1-3H3,(H,21,22)/b19-12+
Standard InChI Key: LMOJKIYTTKVIHC-XDHOZWIPSA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1525 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 61.69 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.35 | CX Basic pKa: 5.62 | CX LogP: 3.94 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.66 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
