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ID: ALA1702047
Max Phase: Preclinical
Molecular Formula: C13H15N3O3S
Molecular Weight: 293.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(S(=O)(=O)NC2CCCCNC2=O)cc1
Standard InChI: InChI=1S/C13H15N3O3S/c14-9-10-4-6-11(7-5-10)20(18,19)16-12-3-1-2-8-15-13(12)17/h4-7,12,16H,1-3,8H2,(H,15,17)
Standard InChI Key: AIANRPXVPWSBOY-UHFFFAOYSA-N
Associated Targets(Human)
Troponin, cardiac muscle 276 Activities
Importin subunit beta-1/Snurportin-1 25097 Activities
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DNA polymerase iota 116820 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: 293.35 | Molecular Weight (Monoisotopic): 293.0834 | AlogP: 0.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 0.62 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.85 | Np Likeness Score: -1.37 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):