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ID: ALA3181938
Max Phase: Preclinical
Molecular Formula: C18H14N2O2S
Molecular Weight: 322.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nc3sc(C(=O)NCc4ccco4)cc3cc2c1
Standard InChI: InChI=1S/C18H14N2O2S/c1-11-4-5-15-12(7-11)8-13-9-16(23-18(13)20-15)17(21)19-10-14-3-2-6-22-14/h2-9H,10H2,1H3,(H,19,21)
Standard InChI Key: PMRMSGWFADAGMK-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase eta 21678 Activities
ATPase family AAA domain-containing protein 5 122566 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: 322.39 | Molecular Weight (Monoisotopic): 322.0776 | AlogP: 4.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.95 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.61 | Np Likeness Score: -2.08 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):