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SID24793779
ID: ALA1581502
Chembl Id: CHEMBL1581502
PubChem CID: 706289
Max Phase: Preclinical
Molecular Formula: C17H17NO2
Molecular Weight: 267.33
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1c(O)ccc(NC(=O)/C=C/c2ccccc2)c1C
Standard InChI: InChI=1S/C17H17NO2/c1-12-13(2)16(19)10-9-15(12)18-17(20)11-8-14-6-4-3-5-7-14/h3-11,19H,1-2H3,(H,18,20)/b11-8+
Standard InChI Key: APLXOZPBILBPSM-DHZHZOJOSA-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: 267.33 | Molecular Weight (Monoisotopic): 267.1259 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.92 | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.34 |
References
| 1. PubChem BioAssay data set, |
