ID: ALA4098007
Chembl Id: CHEMBL4098007
PubChem CID: 87074839
Max Phase: Preclinical
Molecular Formula: C10H9NS3
Molecular Weight: 239.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=CCSSc1nc2ccccc2s1
Standard InChI: InChI=1S/C10H9NS3/c1-2-7-12-14-10-11-8-5-3-4-6-9(8)13-10/h2-6H,1,7H2
Standard InChI Key: BTIKOIUASQFSJD-UHFFFAOYSA-N
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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: 239.39 | Molecular Weight (Monoisotopic): 238.9897 | AlogP: 4.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 1 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 0.58 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 2 | Heavy Atoms: 14 | QED Weighted: 0.45 | Np Likeness Score: -1.19 |
| 1. Fong J, Yuan M, Jakobsen TH, Mortensen KT, Delos Santos MM, Chua SL, Yang L, Tan CH, Nielsen TE, Givskov M.. (2017) Disulfide Bond-Containing Ajoene Analogues As Novel Quorum Sensing Inhibitors of Pseudomonas aeruginosa., 60 (1): [PMID:27977197] [10.1021/acs.jmedchem.6b01025] |
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