| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3560111
Max Phase: Preclinical
Molecular Formula: C27H31F3N4O5
Molecular Weight: 434.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2C(=O)C1CCC1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C25H30N4O3.C2HF3O2/c30-22(21-9-8-18-4-1-2-5-20(18)16-21)26-12-15-28-13-10-25(11-14-28)24(32)27-17-29(25)23(31)19-6-3-7-19;3-2(4,5)1(6)7/h1-2,4-5,8-9,16,19H,3,6-7,10-15,17H2,(H,26,30)(H,27,32);(H,6,7)
Standard InChI Key: UDEIQYNDWPIJTL-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 |
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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: 434.54 | Molecular Weight (Monoisotopic): 434.2318 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 7.52 | CX LogP: 1.60 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.76 | Np Likeness Score: -0.96 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):