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ID: ALA199416
Max Phase: Preclinical
Molecular Formula: C21H17NO3S
Molecular Weight: 363.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(N2CCOCC2)oc2cc(-c3csc4ccccc34)ccc12
Standard InChI: InChI=1S/C21H17NO3S/c23-18-12-21(22-7-9-24-10-8-22)25-19-11-14(5-6-16(18)19)17-13-26-20-4-2-1-3-15(17)20/h1-6,11-13H,7-10H2
Standard InChI Key: IJLIFWFZASIEIN-UHFFFAOYSA-N
Associated Targets(Human)
DNA-dependent protein kinase 1929 Activities
Serine/threonine-protein kinase mTOR 13850 Activities
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PI3-kinase p110-alpha subunit 12269 Activities
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Serine-protein kinase ATM 4198 Activities
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Serine-protein kinase ATR 986 Activities
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AMP-activated protein kinase, AMPK 12273 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Serine/threonine-protein kinase RAF 4169 Activities
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Tyrosine-protein kinase CSK 2395 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Tyrosine-protein kinase FYN 5308 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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c-Jun N-terminal kinase, JNK 688 Activities
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Tyrosine-protein kinase LCK 9212 Activities
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Tyrosine-protein kinase Lyn 4251 Activities
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Mitogen-activated protein kinase; ERK1/ERK2 651 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Ribosomal protein S6 kinase alpha 5 3355 Activities
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Ribosomal protein S6 kinase (P70S6K) 90 Activities
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Platelet-derived growth factor receptor 507 Activities
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cAMP-dependent protein kinase (PKA) 929 Activities
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MAP kinase-activated protein kinase 5 2831 Activities
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Protein kinase N2 1991 Activities
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Rho-associated protein kinase 2 6206 Activities
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Ribosomal protein S6 kinase alpha 2 2184 Activities
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MAP kinase p38 1586 Activities
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Serine/threonine-protein kinase Sgk1 2343 Activities
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Tyrosine-protein kinase SYK 7372 Activities
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Tyrosine-protein kinase ZAP-70 2189 Activities
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MAP kinase-activated protein kinase 2 4814 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: 363.44 | Molecular Weight (Monoisotopic): 363.0929 | AlogP: 4.51 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.68 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: -0.88 |
References
| 1. Hardcastle IR, Cockcroft X, Curtin NJ, El-Murr MD, Leahy JJ, Stockley M, Golding BT, Rigoreau L, Richardson C, Smith GC, Griffin RJ.. (2005) Discovery of potent chromen-4-one inhibitors of the DNA-dependent protein kinase (DNA-PK) using a small-molecule library approach., 48 (24): [PMID:16302822] [10.1021/jm050444b] |
Source
Source(1):