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ID: ALA2133525
Max Phase: Preclinical
Molecular Formula: C26H24N4O2
Molecular Weight: 424.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(N2CCN(C(=O)Oc3ccc(-c4ccccc4)cn3)CC2)c2ccccc2n1
Standard InChI: InChI=1S/C26H24N4O2/c1-19-17-24(22-9-5-6-10-23(22)28-19)29-13-15-30(16-14-29)26(31)32-25-12-11-21(18-27-25)20-7-3-2-4-8-20/h2-12,17-18H,13-16H2,1H3
Standard InChI Key: UJAPZGDOBGLQJC-UHFFFAOYSA-N
Associated Targets(Human)
PLA2G7 Tchem LDL-associated phospholipase A2 (1338 Activities)
ADAM17 Tchem ADAM17 (3550 Activities)
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Associated Targets(non-human)
Pla2g7 Platelet-activating factor acetylhydrolase (22 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: 424.50 | Molecular Weight (Monoisotopic): 424.1899 | AlogP: 4.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.56 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.68 | CX LogP: 4.75 | CX LogD: 3.56 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.47 | Np Likeness Score: -1.30 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):