ID: ALA4283258
Chembl Id: CHEMBL4283258
PubChem CID: 23686899
Max Phase: Preclinical
Molecular Formula: C7H14NNaS2
Molecular Weight: 177.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCNC(=S)[S-].[Na+]
Standard InChI: InChI=1S/C7H15NS2.Na/c1-2-3-4-5-6-8-7(9)10;/h2-6H2,1H3,(H2,8,9,10);/q;+1/p-1
Standard InChI Key: MMYWVNWUTIEEIP-UHFFFAOYSA-M
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 177.34 | Molecular Weight (Monoisotopic): 177.0646 | AlogP: 2.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.03 | Molecular Species: ACID | HBA: 1 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.04 | CX Basic pKa: ┄ | CX LogP: 3.28 | CX LogD: 2.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 10 | QED Weighted: 0.38 | Np Likeness Score: -0.42 |
| 1. Wang MM, Chu WC, Yang Y, Yang QQ, Qin SS, Zhang E.. (2018) Dithiocarbamates: Efficient metallo-β-lactamase inhibitors with good antibacterial activity when combined with meropenem., 28 (21): [PMID:30262427] [10.1016/j.bmcl.2018.09.028] |
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