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ID: ALA1946917
Max Phase: Preclinical
Molecular Formula: C15H9NO4
Molecular Weight: 267.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1oc2cc(O)ccc2c2c1[nH]c1ccc(O)cc12
Standard InChI: InChI=1S/C15H9NO4/c17-7-2-4-11-10(5-7)13-9-3-1-8(18)6-12(9)20-15(19)14(13)16-11/h1-6,16-18H
Standard InChI Key: AJTBUWMKUOLMNM-UHFFFAOYSA-N
Associated Targets(Human)
TOP1 Tclin DNA topoisomerase I (7553 Activities)
CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)
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CCRF-CEM (65223 Activities)
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DYRK1A Tchem Dual-specificity tyrosine-phosphorylation regulated kinase 1A (6484 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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GSK3A Tclin Glycogen synthase kinase-3 (736 Activities)
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Associated Targets(non-human)
GSK3-beta Glycogen synthase kinase-3 (925 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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: 267.24 | Molecular Weight (Monoisotopic): 267.0532 | AlogP: 2.84 | #Rotatable Bonds: 0 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.58 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: 0.73 |
References
| 1. Neagoie C, Vedrenne E, Buron F, Mérour JY, Rosca S, Bourg S, Lozach O, Meijer L, Baldeyrou B, Lansiaux A, Routier S.. (2012) Synthesis of chromeno[3,4-b]indoles as Lamellarin D analogues: a novel DYRK1A inhibitor class., 49 [PMID:22305342] [10.1016/j.ejmech.2012.01.040] |
| 2. Tang J, Xie Y, Huang J, Zhang L, Jiang W, Li Z, Bian J.. (2022) A critical update on the strategies towards small molecule inhibitors targeting Serine/arginine-rich (SR) proteins and Serine/arginine-rich proteins related kinases in alternative splicing., 70 [PMID:35863237] [10.1016/j.bmc.2022.116921] |
| 3. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):