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SID848630
ID: ALA1523461
Chembl Id: CHEMBL1523461
PubChem CID: 651083
Max Phase: Preclinical
Molecular Formula: C17H17N3O3
Molecular Weight: 311.34
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cccc(C(=O)Nc2ccc(NC(=O)C3CC3)cn2)c1
Standard InChI: InChI=1S/C17H17N3O3/c1-23-14-4-2-3-12(9-14)17(22)20-15-8-7-13(10-18-15)19-16(21)11-5-6-11/h2-4,7-11H,5-6H2,1H3,(H,19,21)(H,18,20,22)
Standard InChI Key: PHLORUFJOCPLOH-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: 311.34 | Molecular Weight (Monoisotopic): 311.1270 | AlogP: 2.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 80.32 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.45 | CX Basic pKa: 1.84 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
