| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3925473
Max Phase: Preclinical
Molecular Formula: C27H28FN3O2
Molecular Weight: 445.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C27H28FN3O2/c28-23-9-7-20(8-10-23)24-18-30-26(33)27(24)11-14-31(15-12-27)16-13-29-25(32)22-6-5-19-3-1-2-4-21(19)17-22/h1-10,17,24H,11-16,18H2,(H,29,32)(H,30,33)
Standard InChI Key: UNHOVSQMGWKBDD-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase D1 469 Activities
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: 445.54 | Molecular Weight (Monoisotopic): 445.2166 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.18 | CX LogP: 3.27 | CX LogD: 2.42 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -0.48 |
References
| 1. (2015) Isoform selective phospholipase D inhibitors, |
Source
Source(1):