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ID: ALA3145247
Max Phase: Preclinical
Molecular Formula: C17H14N4O
Molecular Weight: 290.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(Cc2nc3ccccc3[nH]2)[nH]n1-c1ccccc1
Standard InChI: InChI=1S/C17H14N4O/c22-17-11-12(20-21(17)13-6-2-1-3-7-13)10-16-18-14-8-4-5-9-15(14)19-16/h1-9,11,20H,10H2,(H,18,19)
Standard InChI Key: VKUQCCDWJVHHOI-UHFFFAOYSA-N
Associated Targets(Human)
Cell division cycle 2-like protein kinase 6 553 Activities
Dual specificity protein kinase CLK4 4053 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: 290.33 | Molecular Weight (Monoisotopic): 290.1168 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.47 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.28 | CX Basic pKa: 5.26 | CX LogP: 2.24 | CX LogD: 1.91 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.61 | Np Likeness Score: -1.28 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):