| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3892578
Max Phase: Preclinical
Molecular Formula: C23H25F2N3O2
Molecular Weight: 413.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)c1ccc(F)cc1
Standard InChI: InChI=1S/C23H25F2N3O2/c24-18-5-1-16(2-6-18)20-15-27-22(30)23(20)9-12-28(13-10-23)14-11-26-21(29)17-3-7-19(25)8-4-17/h1-8,20H,9-15H2,(H,26,29)(H,27,30)
Standard InChI Key: BPCQYJWHRHUHQC-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: 413.47 | Molecular Weight (Monoisotopic): 413.1915 | AlogP: 2.69 | #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: 13.97 | CX Basic pKa: 8.18 | CX LogP: 2.42 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.79 | Np Likeness Score: -0.44 |
References
| 1. (2015) Isoform selective phospholipase D inhibitors, |
Source
Source(1):