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ID: ALA1514131
Max Phase: Preclinical
Molecular Formula: C23H26ClN3O4S
Molecular Weight: 476.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)oc2c(Cl)cccc12
Standard InChI: InChI=1S/C23H26ClN3O4S/c1-15-19-5-4-6-20(24)22(19)31-21(15)23(28)25-16-7-9-18(10-8-16)32(29,30)27(3)17-11-13-26(2)14-12-17/h4-10,17H,11-14H2,1-3H3,(H,25,28)
Standard InChI Key: NNJRYSTVBBMUKZ-UHFFFAOYSA-N
Associated Targets(Human)
L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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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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MITF Tchem Microphthalmia-associated transcription factor (3197 Activities)
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HepG2 (196354 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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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 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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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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RAD52 Tchem DNA repair protein RAD52 homolog (856 Activities)
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RAD51 Tchem DNA repair protein RAD51 homolog 1 (504 Activities)
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Associated Targets(non-human)
ampC Beta-lactamase AmpC (62480 Activities)
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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: 476.00 | Molecular Weight (Monoisotopic): 475.1333 | AlogP: 4.36 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.86 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.88 | CX Basic pKa: 7.75 | CX LogP: 3.34 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.59 | Np Likeness Score: -1.84 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. (2018) Inhibitors of RAD52 Recombination Protein and Methods Using Same, |
Source
Source(2):