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ID: ALA4076158
Max Phase: Preclinical
Molecular Formula: C14H12O2S
Molecular Weight: 244.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2ccccc2)cc1CS
Standard InChI: InChI=1S/C14H12O2S/c15-14(16)13-7-6-11(8-12(13)9-17)10-4-2-1-3-5-10/h1-8,17H,9H2,(H,15,16)
Standard InChI Key: OJGNJYVRHUYKQS-UHFFFAOYSA-N
Associated Targets(Human)
DNA cross-link repair 1A protein 19 Activities
5' exonuclease Apollo 3 Activities
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Liver 3974 Activities
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Associated Targets(non-human)
Beta-lactamase NDM-1 246 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: 244.31 | Molecular Weight (Monoisotopic): 244.0558 | AlogP: 3.48 | #Rotatable Bonds: 3 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.84 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.81 | Np Likeness Score: -0.19 |
References
| 1. Cain R, Brem J, Zollman D, McDonough MA, Johnson RM, Spencer J, Makena A, Abboud MI, Cahill S, Lee SY, McHugh PJ, Schofield CJ, Fishwick CWG.. (2018) In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-β-lactamase Inhibitors., 61 (3): [PMID:29271657] [10.1021/acs.jmedchem.7b01728] |
Source
Source(1):