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ID: ALA1366797
Max Phase: Preclinical
Molecular Formula: C25H21Cl2NO4S
Molecular Weight: 502.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1S(=O)(=O)N1[C@@H](c2cccc(Cl)c2)C(C(=O)O)=CC[C@H]1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C25H21Cl2NO4S/c1-16-5-2-3-8-23(16)33(31,32)28-22(17-9-11-19(26)12-10-17)14-13-21(25(29)30)24(28)18-6-4-7-20(27)15-18/h2-13,15,22,24H,14H2,1H3,(H,29,30)/t22-,24-/m0/s1
Standard InChI Key: AQBGQCQTFVOOMP-UPVQGACJSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Histone acetyltransferase GCN5 14285 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 Activities
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Glutaminase kidney isoform, mitochondrial 16997 Activities
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Glucagon-like peptide 1 receptor 111429 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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TAR DNA-binding protein 43 40113 Activities
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Rap guanine nucleotide exchange factor 4 11476 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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Rap guanine nucleotide exchange factor 3 15528 Activities
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Jurkat 10389 Activities
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K562 73714 Activities
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Geranylgeranyl transferase type-2 41 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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Protein farnesyltransferase 459 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: 502.42 | Molecular Weight (Monoisotopic): 501.0568 | AlogP: 6.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.68 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.92 | CX Basic pKa: | CX LogP: 6.40 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.45 | Np Likeness Score: -0.65 |
References
| 1. PubChem BioAssay data set, |
| 2. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(2):