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ID: ALA3392460
Max Phase: Preclinical
Molecular Formula: C23H27ClN2O3S
Molecular Weight: 447.00
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1CCN(C(CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21
Standard InChI: InChI=1S/C23H27ClN2O3S/c1-16(2)14-21(23(27)25-15-18-8-10-19(24)11-9-18)26-13-12-17(3)20-6-4-5-7-22(20)30(26,28)29/h4-11,16,21H,3,12-15H2,1-2H3,(H,25,27)
Standard InChI Key: UOEGPNVJDNLIFW-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
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: 447.00 | Molecular Weight (Monoisotopic): 446.1431 | AlogP: 4.48 | #Rotatable Bonds: 6 |
| 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: 13.82 | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.71 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):