ID: ALA4209679
Chembl Id: CHEMBL4209679
PubChem CID: 145964281
Max Phase: Preclinical
Molecular Formula: C12H10N6OS2
Molecular Weight: 318.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1nnn[nH]1
Standard InChI: InChI=1S/C12H10N6OS2/c19-11-9(7-8-3-1-2-5-13-8)21-12(20)18(11)6-4-10-14-16-17-15-10/h1-3,5,7H,4,6H2,(H,14,15,16,17)/b9-7-
Standard InChI Key: ADSGNYQSUBECHX-CLFYSBASSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 318.39 | Molecular Weight (Monoisotopic): 318.0358 | AlogP: 1.04 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.66 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.46 | CX Basic pKa: 4.12 | CX LogP: 0.83 | CX LogD: -0.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.67 | Np Likeness Score: -2.78 |
| 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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