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ID: ALA4217738
Max Phase: Preclinical
Molecular Formula: C19H15FN4OS
Molecular Weight: 366.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1-n1c(SCc2cccc(F)c2)nc2[nH]ncc2c1=O
Standard InChI: InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
Standard InChI Key: SSEVBNPAVKLWFQ-UHFFFAOYSA-N
Associated Targets(Human)
ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
ALDH1A3 Tchem Aldehyde dehydrogenase 1A3 (336 Activities)
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ALDH1A2 Tchem Retinal dehydrogenase 2 (226 Activities)
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ALDH2 Tclin Aldehyde dehydrogenase (509 Activities)
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ALDH3A1 Tchem Aldehyde dehydrogenase dimeric NADP-preferring (307 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: 366.42 | Molecular Weight (Monoisotopic): 366.0951 | AlogP: 3.85 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.57 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 4.53 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -2.46 |
References
| 1. Huddle BC, Grimley E, Buchman CD, Chtcherbinine M, Debnath B, Mehta P, Yang K, Morgan CA, Li S, Felton J, Sun D, Mehta G, Neamati N, Buckanovich RJ, Hurley TD, Larsen SD.. (2018) Structure-Based Optimization of a Novel Class of Aldehyde Dehydrogenase 1A (ALDH1A) Subfamily-Selective Inhibitors as Potential Adjuncts to Ovarian Cancer Chemotherapy., 61 (19): [PMID:30221940] [10.1021/acs.jmedchem.8b00930] |
| 2. Liang D, Fan Y, Yang Z, Zhang Z, Liu M, Liu L, Jiang C.. (2020) Discovery of coumarin-based selective aldehyde dehydrogenase 1A1 inhibitors with glucose metabolism improving activity., 187 [PMID:31816557] [10.1016/j.ejmech.2019.111923] |
| 3. Li B, Yang K, Liang D, Jiang C, Ma Z.. (2021) Discovery and development of selective aldehyde dehydrogenase 1A1 (ALDH1A1) inhibitors., 209 [PMID:33328099] [10.1016/j.ejmech.2020.112940] |
Source
Source(1):