| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4584012
Max Phase: Preclinical
Molecular Formula: C25H26FN3O2
Molecular Weight: 419.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1
Standard InChI: InChI=1S/C25H26FN3O2/c26-21-9-7-20(8-10-21)22-18-28-24(31)25(22)12-15-29(16-13-25)17-14-27-23(30)11-6-19-4-2-1-3-5-19/h1-5,7-10,22H,12-18H2,(H,27,30)(H,28,31)/t22-/m1/s1
Standard InChI Key: XLYJDADVPNRGRF-JOCHJYFZSA-N
Associated Targets(Human)
Phospholipase D2 437 Activities
Phospholipase D1 469 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 419.50 | Molecular Weight (Monoisotopic): 419.2009 | AlogP: 2.29 | #Rotatable Bonds: 4 |
| 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: 13.80 | CX Basic pKa: 8.03 | CX LogP: 2.80 | CX LogD: 2.08 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.75 | Np Likeness Score: -0.31 |
References
| 1. Waterson AG, Scott SA, Kett NR, Blobaum AL, Alex Brown H, Lindsley CW.. (2018) Isoform selective PLD inhibition by novel, chiral 2,8-diazaspiro[4.5]decan-1-one derivatives., 28 (23-24): [PMID:30528979] [10.1016/j.bmcl.2018.10.033] |
Source
Source(1):