| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4594070
Max Phase: Preclinical
Molecular Formula: C28H30FN3O2
Molecular Weight: 459.57
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C28H30FN3O2/c1-19(31-26(33)23-7-6-20-4-2-3-5-22(20)16-23)18-32-14-12-28(13-15-32)25(17-30-27(28)34)21-8-10-24(29)11-9-21/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,30,34)(H,31,33)/t19-,25-/m0/s1
Standard InChI Key: LMGGKAGUODAECN-DFBJGRDBSA-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 |
|---|
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: 459.57 | Molecular Weight (Monoisotopic): 459.2322 | AlogP: 4.09 | #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: 8.49 | CX LogP: 3.69 | CX LogD: 2.56 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -0.44 |
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):