| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214218
Max Phase: Preclinical
Molecular Formula: C13H11N5O3S2
Molecular Weight: 349.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCc1nnn[nH]1
Standard InChI: InChI=1S/C13H11N5O3S2/c19-8-2-1-7(5-9(8)20)6-10-12(21)18(13(22)23-10)4-3-11-14-16-17-15-11/h1-2,5-6,19-20H,3-4H2,(H,14,15,16,17)/b10-6-
Standard InChI Key: VCLGPNZQVXOTND-POHAHGRESA-N
Associated Targets(non-human)
Heme oxygenase 252 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.40 | Molecular Weight (Monoisotopic): 349.0303 | AlogP: 1.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.23 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: | CX LogP: 1.65 | CX LogD: 0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -1.77 |
References
| 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] |
Source
Source(1):