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ID: ALA65137
Max Phase: Preclinical
Molecular Formula: C19H13ClN2O3S
Molecular Weight: 384.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(O)c(C(=O)Nc3nc4c(Cl)cccc4s3)cc2c1
Standard InChI: InChI=1S/C19H13ClN2O3S/c1-25-12-6-5-10-9-15(23)13(8-11(10)7-12)18(24)22-19-21-17-14(20)3-2-4-16(17)26-19/h2-9,23H,1H3,(H,21,22,24)
Standard InChI Key: HSJLIVRPUWALLP-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase alpha subunit 225 Activities
HFF 3142 Activities
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Associated Targets(non-human)
Human herpesvirus 6 DNA polymerase 36 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 384.84 | Molecular Weight (Monoisotopic): 384.0335 | AlogP: 5.07 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 5.02 | CX LogD: 4.84 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -1.62 |
References
| 1. Vaillancourt VA, Cudahy MM, Staley SA, Brideau RJ, Conrad SJ, Knechtel ML, Oien NL, Wieber JL, Yagi Y, Wathen MW.. (2000) Naphthalene carboxamides as inhibitors of human cytomegalovirus DNA polymerase., 10 (18): [PMID:10999475] [10.1016/s0960-894x(00)00402-9] |
Source
Source(1):