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ID: ALA1240890
Max Phase: Preclinical
Molecular Formula: C16H14ClNO2
Molecular Weight: 287.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1
Standard InChI: InChI=1S/C16H14ClNO2/c1-11(18-14-3-2-4-15(19)10-14)9-16(20)12-5-7-13(17)8-6-12/h2-10,18-19H,1H3/b11-9-
Standard InChI Key: SNEQASFEVWLKOJ-LUAWRHEFSA-N
Associated Targets(Human)
HTT Tchem Huntingtin (19182 Activities)
HeLa (62764 Activities)
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MTOR Tclin Serine/threonine-protein kinase mTOR (13850 Activities)
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Associated Targets(non-human)
Drosophila melanogaster (359 Activities)
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COS-7 (515 Activities)
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PC-12 (7051 Activities)
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Htt Huntingtin (8 Activities)
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Saccharomyces cerevisiae (19171 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: 287.75 | Molecular Weight (Monoisotopic): 287.0713 | AlogP: 4.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.33 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.31 | CX Basic pKa: | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.65 | Np Likeness Score: -0.73 |
References
| 1. Sarkar S, Perlstein EO, Imarisio S, Pineau S, Cordenier A, Maglathlin RL, Webster JA, Lewis TA, O'Kane CJ, Schreiber SL, Rubinsztein DC.. (2007) Small molecules enhance autophagy and reduce toxicity in Huntington's disease models., 3 (6): [PMID:17486044] [10.1038/nchembio883] |
| 2. 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):