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ID: ALA1710088
Max Phase: Preclinical
Molecular Formula: C25H21BrClNO4S
Molecular Weight: 546.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2[C@@H](c3ccc(Br)cc3)C(C(=O)O)=CC[C@H]2c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C25H21BrClNO4S/c1-16-2-12-21(13-3-16)33(31,32)28-23(17-6-10-20(27)11-7-17)15-14-22(25(29)30)24(28)18-4-8-19(26)9-5-18/h2-14,23-24H,15H2,1H3,(H,29,30)/t23-,24-/m0/s1
Standard InChI Key: HEROAMGCEAQMJM-ZEQRLZLVSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Histone acetyltransferase GCN5 14285 Activities
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DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Geminin 128009 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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Trace amine-associated receptor 1 1397 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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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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: 546.87 | Molecular Weight (Monoisotopic): 545.0063 | AlogP: 6.30 | #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: 3.37 | CX Basic pKa: | CX LogP: 6.56 | CX LogD: 3.15 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -0.62 |
References
| 1. PubChem BioAssay data set, |
| 2. (2013) Inhibitors of protein prenyltransferases, |
Source
Source(2):