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ID: ALA3184310
Max Phase: Preclinical
Molecular Formula: C22H15ClN2O4S
Molecular Weight: 438.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-n2cccc2/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1
Standard InChI: InChI=1S/C22H15ClN2O4S/c23-16-7-3-14(4-8-16)13-25-20(26)19(30-22(25)29)12-18-2-1-11-24(18)17-9-5-15(6-10-17)21(27)28/h1-12H,13H2,(H,27,28)/b19-12-
Standard InChI Key: UAENRXJVZBWAOY-UNOMPAQXSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 Activities
DNA polymerase eta 21678 Activities
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Bloom syndrome protein 4248 Activities
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DNA polymerase iota 116820 Activities
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Flap endonuclease 1 12055 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: 438.89 | Molecular Weight (Monoisotopic): 438.0441 | AlogP: 5.07 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.61 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.64 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 2.25 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -1.72 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):