| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2325484
Max Phase: Preclinical
Molecular Formula: C22H24BrFN4O2
Molecular Weight: 475.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C22H24BrFN4O2/c23-17-6-4-16(5-7-17)20(29)25-10-13-27-11-8-22(9-12-27)21(30)26-15-28(22)19-3-1-2-18(24)14-19/h1-7,14H,8-13,15H2,(H,25,29)(H,26,30)
Standard InChI Key: PYFQAQXMZAWSDV-UHFFFAOYSA-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 |
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Properties
| Molecular Weight: 475.36 | Molecular Weight (Monoisotopic): 474.1067 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 7.70 | CX LogP: 2.96 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -1.34 |
References
| 1. O'Reilly MC, Scott SA, Brown KA, Oguin TH, Thomas PG, Daniels JS, Morrison R, Brown HA, Lindsley CW.. (2013) Development of dual PLD1/2 and PLD2 selective inhibitors from a common 1,3,8-Triazaspiro[4.5]decane Core: discovery of Ml298 and Ml299 that decrease invasive migration in U87-MG glioblastoma cells., 56 (6): [PMID:23445448] [10.1021/jm301782e] |
Source
Source(1):