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ID: ALA3718583
Max Phase: Preclinical
Molecular Formula: C19H14N2O2
Molecular Weight: 302.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(C(=O)/C=C/c2ccc3ccccc3n2)cc1
Standard InChI: InChI=1S/C19H14N2O2/c20-19(23)15-7-5-14(6-8-15)18(22)12-11-16-10-9-13-3-1-2-4-17(13)21-16/h1-12H,(H2,20,23)/b12-11+
Standard InChI Key: SIYIFRTWEJSBCB-VAWYXSNFSA-N
Associated Targets(Human)
Jurkat 10389 Activities
NCI-H82 178 Activities
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NCI-H1437 152 Activities
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Liver microsome 8277 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: 302.33 | Molecular Weight (Monoisotopic): 302.1055 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.05 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 3.87 | CX LogP: 3.13 | CX LogD: 3.13 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -0.70 |
References
| 1. (2013) Family of PFKFB3 inhibitors with anti-neoplastic activities, |
Source
Source(1):