| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792737
Max Phase: Preclinical
Molecular Formula: C23H21NO4S
Molecular Weight: 407.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)Cc1cccc(-c3cc(=O)cc(N4CCOCC4)o3)c1S2
Standard InChI: InChI=1S/C23H21NO4S/c1-26-18-5-6-21-16(12-18)11-15-3-2-4-19(23(15)29-21)20-13-17(25)14-22(28-20)24-7-9-27-10-8-24/h2-6,12-14H,7-11H2,1H3
Standard InChI Key: CIZOSCVUGRBXEZ-UHFFFAOYSA-N
Associated Targets(Human)
ATM Tchem Serine-protein kinase ATM (4198 Activities)
PIK3C3 Tchem Phosphatidylinositol 3-kinase catalytic subunit type 3 (535 Activities)
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ATR Tchem Serine-protein kinase ATR (986 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PRKDC Tchem DNA-dependent protein kinase (1929 Activities)
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Associated Targets(non-human)
Cortical neurone (598 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: 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: 407.49 | Molecular Weight (Monoisotopic): 407.1191 | AlogP: 4.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.51 | Np Likeness Score: -0.46 |
References
| 1. Toledo-Sherman L,Breccia P,Cachope R,Bate JR,Angulo-Herrera I,Wishart G,Matthews KL,Martin SL,Cox HC,McAllister G,Penrose SD,Vater H,Esmieu W,Van de Poël A,Van de Bospoort R,Strijbosch A,Lamers M,Leonard P,Jarvis RE,Blackaby W,Barnes K,Eznarriaga M,Dowler S,Smith GD,Fischer DF,Lazari O,Yates D,Rose M,Jang SW,Muñoz-Sanjuan I,Dominguez C. (2019) Optimization of Potent and Selective Ataxia Telangiectasia-Mutated Inhibitors Suitable for a Proof-of-Concept Study in Huntington's Disease Models., 62 (6): [PMID:30840447] [10.1021/acs.jmedchem.8b01819] |
| 2. Van de Poël A, Toledo-Sherman L, Breccia P, Cachope R, Bate JR, Angulo-Herrera I, Wishart G, Matthews KL, Martin SL, Peacock M, Barnard A, Cox HC, Jones G, McAllister G, Vater H, Esmieu W, Clissold C, Lamers M, Leonard P, Jarvis RE, Blackaby W, Eznarriaga M, Lazari O, Yates D, Rose M, Jang SW, Muñoz-Sanjuan I, Dominguez C.. (2021) Structure-Based Exploration of Selectivity for ATM Inhibitors in Huntington's Disease., 64 (8.0): [PMID:33783225] [10.1021/acs.jmedchem.1c00114] |
| 3. Ahamad S, Bhat SA.. (2022) The Emerging Landscape of Small-Molecule Therapeutics for the Treatment of Huntington's Disease., 65 (24.0): [PMID:36490325] [10.1021/acs.jmedchem.2c00799] |
Source
Source(1):