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ID: ALA1323495
Max Phase: Preclinical
Molecular Formula: C11H14N2O4S
Molecular Weight: 270.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)NC1CS(=O)(=O)CC1O
Standard InChI: InChI=1S/C11H14N2O4S/c14-10-7-18(16,17)6-9(10)13-11(15)12-8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H2,12,13,15)
Standard InChI Key: OJCUILNGXCCKAX-UHFFFAOYSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Lysosomal alpha-glucosidase 35701 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Troponin, cardiac muscle 276 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: 270.31 | Molecular Weight (Monoisotopic): 270.0674 | AlogP: -0.03 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.31 | CX Basic pKa: | CX LogP: -0.81 | CX LogD: -0.81 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.70 | Np Likeness Score: -1.47 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):