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ID: ALA5286018
Max Phase: Preclinical
Molecular Formula: C23H22FN5O2S
Molecular Weight: 451.53
Associated Items:
Representations
Canonical SMILES: O=C1CCc2cc(NC(=O)c3sc(N4CCNCC4)nc3-c3cccc(F)c3)ccc2N1
Standard InChI: InChI=1S/C23H22FN5O2S/c24-16-3-1-2-15(12-16)20-21(32-23(28-20)29-10-8-25-9-11-29)22(31)26-17-5-6-18-14(13-17)4-7-19(30)27-18/h1-3,5-6,12-13,25H,4,7-11H2,(H,26,31)(H,27,30)
Standard InChI Key: RWSLPHBDZBEFLC-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: 451.53 | Molecular Weight (Monoisotopic): 451.1478 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.36 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: 8.64 | CX LogP: 3.83 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.57 | Np Likeness Score: -1.96 |
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):