ID: ALA4206766
Chembl Id: CHEMBL4206766
Cas Number: 1784763-15-0
PubChem CID: 1358112
Max Phase: Preclinical
Molecular Formula: C16H11NOS2
Molecular Weight: 297.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C16H11NOS2/c18-15-14(20-16(19)17-15)10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-10H,(H,17,18,19)/b14-10+
Standard InChI Key: VRNCZWQQVCTSAL-GXDHUFHOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 297.40 | Molecular Weight (Monoisotopic): 297.0282 | AlogP: 3.84 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.10 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.93 | CX Basic pKa: ┄ | CX LogP: 4.39 | CX LogD: 2.56 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.67 | Np Likeness Score: -1.24 |
| 1. Liang D, Robinson E, Hom K, Yu W, Nguyen N, Li Y, Zong Q, Wilks A, Xue F.. (2018) Structure-based design and biological evaluation of inhibitors of the pseudomonas aeruginosa heme oxygenase (pa-HemO)., 28 (6): [PMID:29459206] [10.1016/j.bmcl.2018.02.027] |
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