| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3717735
Max Phase: Preclinical
Molecular Formula: C18H14N2O
Molecular Weight: 274.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C18H14N2O/c19-15-8-5-14(6-9-15)18(21)12-11-16-10-7-13-3-1-2-4-17(13)20-16/h1-12H,19H2/b12-11+
Standard InChI Key: WQJWDFPQDJWUGX-VAWYXSNFSA-N
Associated Targets(Human)
Jurkat 10389 Activities
NCI-H82 178 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 |
|---|
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: 274.32 | Molecular Weight (Monoisotopic): 274.1106 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.98 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.93 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.45 | Np Likeness Score: -0.55 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
Source
Source(1):