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ID: ALA1593142
Max Phase: Preclinical
Molecular Formula: C20H21FN4O4S
Molecular Weight: 432.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)cc1-c1noc(C)n1
Standard InChI: InChI=1S/C20H21FN4O4S/c1-14-22-20(23-29-14)16-13-15(7-8-19(16)28-2)30(26,27)25-11-9-24(10-12-25)18-6-4-3-5-17(18)21/h3-8,13H,9-12H2,1-2H3
Standard InChI Key: RQTLNWKKMJXDEL-UHFFFAOYSA-N
Associated Targets(Human)
Cellular tumor antigen p53 48468 Activities
Microtubule-associated protein tau 95507 Activities
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Ubiquitin carboxyl-terminal hydrolase 2 8818 Activities
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DNA polymerase beta 23632 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 Activities
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Regulator of G-protein signaling 4 13867 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Associated Targets(non-human)
Group X secretory phospholipase A2 43 Activities
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Luciferin 4-monooxygenase 66902 Activities
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ATP-dependent Clp protease proteolytic subunit 20705 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: 432.48 | Molecular Weight (Monoisotopic): 432.1268 | AlogP: 2.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.77 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -2.21 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):