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ID: ALA1711814
Max Phase: Preclinical
Molecular Formula: C23H25F4N3O3S
Molecular Weight: 499.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1)N1CCCC(C(F)(F)F)C1
Standard InChI: InChI=1S/C23H25F4N3O3S/c24-19-6-8-20(9-7-19)28-11-13-30(14-12-28)34(32,33)21-5-1-3-17(15-21)22(31)29-10-2-4-18(16-29)23(25,26)27/h1,3,5-9,15,18H,2,4,10-14,16H2
Standard InChI Key: TUTFTMPESLHDBZ-UHFFFAOYSA-N
Associated Targets(Human)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Plasmodium falciparum (966862 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: 499.53 | Molecular Weight (Monoisotopic): 499.1553 | AlogP: 3.75 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.93 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.89 | CX LogP: 3.78 | CX LogD: 3.78 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.60 | Np Likeness Score: -2.10 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):