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ID: ALA2145375
Max Phase: Preclinical
Molecular Formula: C19H15ClN4S
Molecular Weight: 366.88
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccccc1Nc1nc(NCc2ccccc2)nc2ccsc12
Standard InChI: InChI=1S/C19H15ClN4S/c20-14-8-4-5-9-15(14)22-18-17-16(10-11-25-17)23-19(24-18)21-12-13-6-2-1-3-7-13/h1-11H,12H2,(H2,21,22,23,24)
Standard InChI Key: MIPARRMOSGJANA-UHFFFAOYSA-N
Associated Targets(Human)
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
Associated Targets(non-human)
Aberrant vpr protein 14595 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: 366.88 | Molecular Weight (Monoisotopic): 366.0706 | AlogP: 5.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.24 | CX Basic pKa: 4.68 | CX LogP: 5.83 | CX LogD: 5.83 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -2.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):