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ID: ALA1704015
Max Phase: Preclinical
Molecular Formula: C17H18N2O4S2
Molecular Weight: 378.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cccs2)cc1
Standard InChI: InChI=1S/C17H18N2O4S2/c1-12(20)13-6-8-14(9-7-13)18-17(21)15-4-2-10-19(15)25(22,23)16-5-3-11-24-16/h3,5-9,11,15H,2,4,10H2,1H3,(H,18,21)
Standard InChI Key: KQJCGQBRPHEZCS-UHFFFAOYSA-N
Associated Targets(Human)
Intestinal alkaline phosphatase 724 Activities
Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Geminin 128009 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 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: 378.48 | Molecular Weight (Monoisotopic): 378.0708 | AlogP: 2.74 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.55 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.76 | CX Basic pKa: | CX LogP: 2.06 | CX LogD: 2.06 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.81 | Np Likeness Score: -2.25 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):