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ID: ALA3392569
Max Phase: Preclinical
Molecular Formula: C21H20ClN3O4S
Molecular Weight: 445.93
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(C)cc3)ncc2Cl)cc1
Standard InChI: InChI=1S/C21H20ClN3O4S/c1-3-29-17-10-8-16(9-11-17)24-20(26)19-18(22)12-23-21(25-19)30(27,28)13-15-6-4-14(2)5-7-15/h4-12H,3,13H2,1-2H3,(H,24,26)
Standard InChI Key: ACOOUUBOFLMXHP-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase iota 116820 Activities
HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Associated Targets(non-human)
Thioredoxin reductase 1, cytoplasmic 45279 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: 445.93 | Molecular Weight (Monoisotopic): 445.0863 | AlogP: 4.06 | #Rotatable Bonds: 7 |
| Polar Surface Area: 98.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.88 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.98 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):