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SID17514205
ID: ALA1525745
Chembl Id: CHEMBL1525745
PubChem CID: 4359400
Max Phase: Preclinical
Molecular Formula: C23H24FNO
Molecular Weight: 349.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc(C(CCNCc2ccccc2)c2ccc(F)cc2)cc1
Standard InChI: InChI=1S/C23H24FNO/c1-26-22-13-9-20(10-14-22)23(19-7-11-21(24)12-8-19)15-16-25-17-18-5-3-2-4-6-18/h2-14,23,25H,15-17H2,1H3
Standard InChI Key: JKQHGOLFKHLBOU-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: 349.45 | Molecular Weight (Monoisotopic): 349.1842 | AlogP: 5.15 | #Rotatable Bonds: 8 |
| Polar Surface Area: 21.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.71 | CX LogP: 5.40 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: -0.79 |
References
| 1. PubChem BioAssay data set, |
