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ID: ALA3392480
Max Phase: Preclinical
Molecular Formula: C23H26Cl2N2O3S
Molecular Weight: 481.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(CC(C)C)C(=O)NCc2ccc(Cl)c(Cl)c2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C23H26Cl2N2O3S/c1-15(2)12-21(23(28)26-14-17-8-9-19(24)20(25)13-17)27-11-10-16(3)18-6-4-5-7-22(18)31(27,29)30/h4-9,13,15,21H,3,10-12,14H2,1-2H3,(H,26,28)
Standard InChI Key: YHKSVSKLVUWFBX-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor erythroid 2-related factor 2 95332 Activities
Runt-related transcription factor 1/Core-binding factor subunit beta 7867 Activities
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DNA polymerase iota 116820 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: 481.45 | Molecular Weight (Monoisotopic): 480.1041 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.53 | CX Basic pKa: | CX LogP: 5.24 | CX LogD: 5.24 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.62 | Np Likeness Score: -0.86 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):