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ID: ALA5271934
Max Phase: Preclinical
Molecular Formula: C21H19FN4O2S
Molecular Weight: 410.47
Associated Items:
Representations
Canonical SMILES: CN(C)c1nc(-c2cccc(F)c2)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)s1
Standard InChI: InChI=1S/C21H19FN4O2S/c1-26(2)21-25-18(13-4-3-5-14(22)10-13)19(29-21)20(28)23-15-7-8-16-12(11-15)6-9-17(27)24-16/h3-5,7-8,10-11H,6,9H2,1-2H3,(H,23,28)(H,24,27)
Standard InChI Key: UPJMHXMNZZSWQM-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 |
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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: 410.47 | Molecular Weight (Monoisotopic): 410.1213 | AlogP: 4.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.33 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.71 | CX Basic pKa: 0.30 | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: -2.01 |
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):