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ID: ALA1874087
Max Phase: Preclinical
Molecular Formula: C11H9Cl2N3S
Molecular Weight: 286.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cc(SCc2ccc(Cl)cc2Cl)ncn1
Standard InChI: InChI=1S/C11H9Cl2N3S/c12-8-2-1-7(9(13)3-8)5-17-11-4-10(14)15-6-16-11/h1-4,6H,5H2,(H2,14,15,16)
Standard InChI Key: IMGZKXLOKPDBDI-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
mRNA interferase MazF 968 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: 286.19 | Molecular Weight (Monoisotopic): 284.9894 | AlogP: 3.66 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.30 | CX LogP: 3.87 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.69 | Np Likeness Score: -1.46 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):