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ID: ALA2004743
Max Phase: Preclinical
Molecular Formula: C24H26N4O3
Molecular Weight: 418.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)CC(=O)Nc1cccc2ccccc12
Standard InChI: InChI=1S/C24H26N4O3/c1-3-28(15-23(30)26-20-13-11-19(12-14-20)25-17(2)29)16-24(31)27-22-10-6-8-18-7-4-5-9-21(18)22/h4-14H,3,15-16H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)
Standard InChI Key: LUOUKICJYBSSFY-UHFFFAOYSA-N
Associated Targets(Human)
78 kDa glucose-regulated protein 3319 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 418.50 | Molecular Weight (Monoisotopic): 418.2005 | AlogP: 3.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.78 | CX Basic pKa: 5.64 | CX LogP: 2.60 | CX LogD: 2.59 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.38 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):