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ID: ALA3392404
Max Phase: Preclinical
Molecular Formula: C22H24Cl2N2O3S
Molecular Weight: 467.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(C(=O)NCc2ccc(Cl)c(Cl)c2)C(C)C)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C22H24Cl2N2O3S/c1-14(2)21(22(27)25-13-16-8-9-18(23)19(24)12-16)26-11-10-15(3)17-6-4-5-7-20(17)30(26,28)29/h4-9,12,14,21H,3,10-11,13H2,1-2H3,(H,25,27)
Standard InChI Key: JLGLNEWIPGELMT-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
DNA polymerase iota 116820 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Ferritin light chain 43324 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: 467.42 | Molecular Weight (Monoisotopic): 466.0885 | AlogP: 4.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -0.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):