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ID: ALA3561646
Max Phase: Preclinical
Molecular Formula: C31H32F6N4O6
Molecular Weight: 442.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H30N4O2.2C2HF3O2/c32-25(24-11-10-22-8-4-5-9-23(22)18-24)28-14-17-30-15-12-27(13-16-30)26(33)29-20-31(27)19-21-6-2-1-3-7-21;2*3-2(4,5)1(6)7/h1-11,18H,12-17,19-20H2,(H,28,32)(H,29,33);2*(H,6,7)
Standard InChI Key: KBNYLRLCCBUICU-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: 442.56 | Molecular Weight (Monoisotopic): 442.2369 | AlogP: 2.99 | #Rotatable Bonds: 6 |
| 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: 11.88 | CX Basic pKa: 7.77 | CX LogP: 2.87 | CX LogD: 2.34 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):