| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3561583
Max Phase: Preclinical
Molecular Formula: C28H29F6N5O7
Molecular Weight: 433.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1cccnc1)c1cc2ccccc2o1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C24H27N5O3.2C2HF3O2/c30-22(21-14-19-5-1-2-6-20(19)32-21)26-10-13-28-11-7-24(8-12-28)23(31)27-17-29(24)16-18-4-3-9-25-15-18;2*3-2(4,5)1(6)7/h1-6,9,14-15H,7-8,10-13,16-17H2,(H,26,30)(H,27,31);2*(H,6,7)
Standard InChI Key: UGPYCJSKAKFLOA-UHFFFAOYSA-N
Associated Targets(Human)
Phospholipase D2 437 Activities
Phospholipase D1 469 Activities
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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: 433.51 | Molecular Weight (Monoisotopic): 433.2114 | AlogP: 1.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 90.71 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.46 | CX Basic pKa: 7.47 | CX LogP: 0.74 | CX LogD: 0.41 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.18 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):