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ID: ALA1873655
Max Phase: Preclinical
Molecular Formula: C19H21N3O3
Molecular Weight: 339.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(NC(=O)C=NOCC(=O)Nc2cc(C)cc(C)c2)cc1
Standard InChI: InChI=1S/C19H21N3O3/c1-13-4-6-16(7-5-13)21-18(23)11-20-25-12-19(24)22-17-9-14(2)8-15(3)10-17/h4-11H,12H2,1-3H3,(H,21,23)(H,22,24)
Standard InChI Key: GRPXDTMSXYAPQG-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: 339.40 | Molecular Weight (Monoisotopic): 339.1583 | AlogP: 3.19 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.79 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.56 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: -1.60 |
References
| 1. PubChem BioAssay data set, |
