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ID: ALA4790791
Max Phase: Preclinical
Molecular Formula: C14H11N5O
Molecular Weight: 265.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1cc(-c2coc3ccc(-c4cn[nH]c4)nc23)cn1
Standard InChI: InChI=1S/C14H11N5O/c1-19-7-10(6-17-19)11-8-20-13-3-2-12(18-14(11)13)9-4-15-16-5-9/h2-8H,1H3,(H,15,16)
Standard InChI Key: SDHAXXDYIZVWAZ-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity protein kinase CLK2 3942 Activities
Dual specificity protein kinase CLK4 4053 Activities
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Dual-specificity tyrosine-phosphorylation regulated kinase 2 2095 Activities
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Homeodomain-interacting protein kinase 1 1559 Activities
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Homeodomain-interacting protein kinase 2 1644 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: 265.28 | Molecular Weight (Monoisotopic): 265.0964 | AlogP: 2.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.53 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.23 | CX Basic pKa: 2.28 | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -1.61 |
References
| 1. Němec V,Maier L,Berger BT,Chaikuad A,Drápela S,Souček K,Knapp S,Paruch K. (2021) Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core., 215 [PMID:33636538] [10.1016/j.ejmech.2021.113299] |
Source
Source(1):