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ID: ALA1505001
Max Phase: Preclinical
Molecular Formula: C19H20N4O3S2
Molecular Weight: 416.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCCc1ccccc1)C1CCCN1S(=O)(=O)c1cccc2nsnc12
Standard InChI: InChI=1S/C19H20N4O3S2/c24-19(20-12-11-14-6-2-1-3-7-14)16-9-5-13-23(16)28(25,26)17-10-4-8-15-18(17)22-27-21-15/h1-4,6-8,10,16H,5,9,11-13H2,(H,20,24)
Standard InChI Key: XWDKYNWGVAVZQB-UHFFFAOYSA-N
Associated Targets(Human)
Muscleblind-like protein 1 34431 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 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: 416.53 | Molecular Weight (Monoisotopic): 416.0977 | AlogP: 2.20 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.70 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):