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SID24830645
ID: ALA1985863
Chembl Id: CHEMBL1985863
PubChem CID: 6044068
Max Phase: Preclinical
Molecular Formula: C16H21N3O3
Molecular Weight: 303.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC1C/C(=N\NC(=O)c2ccc([N+](=O)[O-])cc2)CC(C)(C)C1
Standard InChI: InChI=1S/C16H21N3O3/c1-11-8-13(10-16(2,3)9-11)17-18-15(20)12-4-6-14(7-5-12)19(21)22/h4-7,11H,8-10H2,1-3H3,(H,18,20)/b17-13+
Standard InChI Key: FYMHMAQQXOUGGM-GHRIWEEISA-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: 303.36 | Molecular Weight (Monoisotopic): 303.1583 | AlogP: 3.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 84.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.52 | CX Basic pKa: 1.14 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.68 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
