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ID: ALA3392372
Max Phase: Preclinical
Molecular Formula: C26H24Cl2N2O3S
Molecular Weight: 515.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(Cc2ccccc2)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C26H24Cl2N2O3S/c1-18-13-14-30(34(32,33)25-10-6-5-9-21(18)25)24(16-19-7-3-2-4-8-19)26(31)29-17-20-11-12-22(27)23(28)15-20/h2-12,15,24H,1,13-14,16-17H2,(H,29,31)
Standard InChI Key: RIVVCSCYGPJNRU-UHFFFAOYSA-N
Associated Targets(Human)
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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Mothers against decapentaplegic homolog 3 68039 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: 515.46 | Molecular Weight (Monoisotopic): 514.0885 | AlogP: 5.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.54 | CX Basic pKa: | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -0.81 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):