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ID: ALA5283146
Max Phase: Preclinical
Molecular Formula: C21H23FN2O2
Molecular Weight: 354.43
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(OCCN3CCCC3c3cccc(F)c3)ccc2N1
Standard InChI: InChI=1S/C21H23FN2O2/c22-17-4-1-3-16(13-17)20-5-2-10-24(20)11-12-26-18-7-8-19-15(14-18)6-9-21(25)23-19/h1,3-4,7-8,13-14,20H,2,5-6,9-12H2,(H,23,25)
Standard InChI Key: ZHGIASFMHGIOQA-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A3 336 Activities
Aldehyde dehydrogenase 1A1 77053 Activities
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Retinal dehydrogenase 2 226 Activities
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Aldehyde dehydrogenase 509 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 354.43 | Molecular Weight (Monoisotopic): 354.1744 | AlogP: 3.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 3.71 | CX LogD: 2.70 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -1.24 |
References
| 1. Kargbo RB.. (2023) Discovery of Selective Aldehyde Dehydrogenase Inhibitors for the Treatment of Cancer., 14 (2.0): [PMID:36793436] [10.1021/acsmedchemlett.2c00543] |
Source
Source(1):