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ID: ALA4463863
Max Phase: Preclinical
Molecular Formula: C17H12N6O2
Molecular Weight: 332.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C#CCNC(=O)c1cnn2c(=O)cc(-c3ccc4[nH]ncc4c3)[nH]c12
Standard InChI: InChI=1S/C17H12N6O2/c1-2-5-18-17(25)12-9-20-23-15(24)7-14(21-16(12)23)10-3-4-13-11(6-10)8-19-22-13/h1,3-4,6-9,21H,5H2,(H,18,25)(H,19,22)
Standard InChI Key: YMZBHNGKXFYMBZ-UHFFFAOYSA-N
Associated Targets(Human)
PAS domain-containing serine/threonine-protein kinase 3504 Activities
Casein kinase II alpha (prime) 1587 Activities
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Serine/threonine-protein kinase PIM1 9629 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 332.32 | Molecular Weight (Monoisotopic): 332.1022 | AlogP: 0.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.65 | CX Basic pKa: 1.64 | CX LogP: 0.03 | CX LogD: 0.03 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.98 |
References
| 1. (2015) Heterocyclic compounds for the inhibition of pask, |
Source
Source(1):