| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4436548
Max Phase: Preclinical
Molecular Formula: C25H27FN4O2
Molecular Weight: 434.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NC[C@@H]2c1ccc(F)cc1)c1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C25H27FN4O2/c26-19-7-5-17(6-8-19)20-16-28-24(32)25(20)9-12-30(13-10-25)14-11-27-23(31)22-15-18-3-1-2-4-21(18)29-22/h1-8,15,20,29H,9-14,16H2,(H,27,31)(H,28,32)/t20-/m1/s1
Standard InChI Key: MLJJFIFPBSIXMF-HXUWFJFHSA-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: 434.52 | Molecular Weight (Monoisotopic): 434.2118 | AlogP: 3.03 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.23 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.85 | CX Basic pKa: 8.18 | CX LogP: 2.30 | CX LogD: 1.45 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -0.52 |
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):