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SID24832136
ID: ALA1447664
Chembl Id: CHEMBL1447664
PubChem CID: 2088165
Max Phase: Preclinical
Molecular Formula: C21H23N3O2
Molecular Weight: 349.43
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C(CN1CC=C(c2ccccc2)CC1)NC(=O)NCc1ccccc1
Standard InChI: InChI=1S/C21H23N3O2/c25-20(23-21(26)22-15-17-7-3-1-4-8-17)16-24-13-11-19(12-14-24)18-9-5-2-6-10-18/h1-11H,12-16H2,(H2,22,23,25,26)
Standard InChI Key: CJUYJMAMNXOQKN-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: 349.43 | Molecular Weight (Monoisotopic): 349.1790 | AlogP: 2.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.59 | CX Basic pKa: 6.88 | CX LogP: 2.62 | CX LogD: 2.51 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.87 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
