| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3923136
Max Phase: Preclinical
Molecular Formula: C26H27FN4O2
Molecular Weight: 446.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)c1cnc2ccccc2c1
Standard InChI: InChI=1S/C26H27FN4O2/c27-21-7-5-18(6-8-21)22-17-30-25(33)26(22)9-12-31(13-10-26)14-11-28-24(32)20-15-19-3-1-2-4-23(19)29-16-20/h1-8,15-16,22H,9-14,17H2,(H,28,32)(H,30,33)/t22-/m0/s1
Standard InChI Key: BAHMBPJZGYBLIO-QFIPXVFZSA-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: 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: 446.53 | Molecular Weight (Monoisotopic): 446.2118 | AlogP: 3.94 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.82 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.33 | CX Basic pKa: 8.47 | CX LogP: 0.56 | CX LogD: 0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -1.01 |
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):