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ID: ALA2140919
Max Phase: Preclinical
Molecular Formula: C19H26N2O4S
Molecular Weight: 378.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)N2CCSCC2)cc1OC1CCN(C(C)=O)CC1
Standard InChI: InChI=1S/C19H26N2O4S/c1-14(22)20-7-5-16(6-8-20)25-18-13-15(3-4-17(18)24-2)19(23)21-9-11-26-12-10-21/h3-4,13,16H,5-12H2,1-2H3
Standard InChI Key: XJSKKRAVKWCGAL-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 Activities
Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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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: 378.49 | Molecular Weight (Monoisotopic): 378.1613 | AlogP: 2.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 59.08 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.57 | CX LogD: 0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.80 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):