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ID: ALA1610817
Max Phase: Preclinical
Molecular Formula: C18H17N3O4S
Molecular Weight: 371.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1
Standard InChI: InChI=1S/C18H17N3O4S/c19-13-14-2-1-3-16(12-14)20-18(22)15-4-6-17(7-5-15)26(23,24)21-8-10-25-11-9-21/h1-7,12H,8-11H2,(H,20,22)
Standard InChI Key: BWRRGNIBTQIZRU-UHFFFAOYSA-N
Associated Targets(Human)
Chromobox protein homolog 1 92434 Activities
Ataxin-2 54410 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Fibroblast growth factor 22 464 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 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: 371.42 | Molecular Weight (Monoisotopic): 371.0940 | AlogP: 1.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.50 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.88 | Np Likeness Score: -2.44 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):