| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3589668
Max Phase: Preclinical
Molecular Formula: C16H8Cl2N2O2
Molecular Weight: 331.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nc2cc(Cl)ccc2c2[nH]c3c(Cl)cccc3c12
Standard InChI: InChI=1S/C16H8Cl2N2O2/c17-7-4-5-8-11(6-7)19-15(16(21)22)12-9-2-1-3-10(18)13(9)20-14(8)12/h1-6,20H,(H,21,22)
Standard InChI Key: XRQCWSSAUMCSQV-UHFFFAOYSA-N
Associated Targets(Human)
Cyclin-dependent kinase 5 3021 Activities
Dual-specificity tyrosine-phosphorylation regulated kinase 1A 6484 Activities
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Associated Targets(non-human)
Dual specificity protein kinase CLK1 404 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 |
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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: 331.16 | Molecular Weight (Monoisotopic): 329.9963 | AlogP: 4.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.98 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 0.63 | CX Basic pKa: 3.85 | CX LogP: 4.50 | CX LogD: 1.12 |
| Aromatic Rings: 4 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.60 |
References
| 1. Falke H, Chaikuad A, Becker A, Loaëc N, Lozach O, Abu Jhaisha S, Becker W, Jones PG, Preu L, Baumann K, Knapp S, Meijer L, Kunick C.. (2015) 10-iodo-11H-indolo[3,2-c]quinoline-6-carboxylic acids are selective inhibitors of DYRK1A., 58 (7): [PMID:25730262] [10.1021/jm501994d] |
Source
Source(1):