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ID: ALA3561066
Max Phase: Preclinical
Molecular Formula: C31H31BrF6N4O6
Molecular Weight: 521.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1Br)c1ccc2ccccc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C27H29BrN4O2.2C2HF3O2/c28-24-8-4-3-7-23(24)18-32-19-30-26(34)27(32)11-14-31(15-12-27)16-13-29-25(33)22-10-9-20-5-1-2-6-21(20)17-22;2*3-2(4,5)1(6)7/h1-10,17H,11-16,18-19H2,(H,29,33)(H,30,34);2*(H,6,7)
Standard InChI Key: KYQUAUHZOFOSHW-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: 521.46 | Molecular Weight (Monoisotopic): 520.1474 | AlogP: 3.76 | #Rotatable Bonds: 6 |
| Polar Surface Area: 64.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.47 | CX Basic pKa: 7.75 | CX LogP: 3.64 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -0.95 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):