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ID: ALA2138803
Max Phase: Preclinical
Molecular Formula: C12H11NO3S2
Molecular Weight: 281.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COC(=O)c1cccs1)NCc1cccs1
Standard InChI: InChI=1S/C12H11NO3S2/c14-11(13-7-9-3-1-5-17-9)8-16-12(15)10-4-2-6-18-10/h1-6H,7-8H2,(H,13,14)
Standard InChI Key: VWNPGTLKFBBQSZ-UHFFFAOYSA-N
Associated Targets(Human)
Werner syndrome ATP-dependent helicase 8824 Activities
Rap guanine nucleotide exchange factor 3 15528 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: 281.36 | Molecular Weight (Monoisotopic): 281.0180 | AlogP: 2.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.59 | CX Basic pKa: | CX LogP: 2.42 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.86 | Np Likeness Score: -2.50 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):