| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4214701
Max Phase: Preclinical
Molecular Formula: C17H13NO3S2
Molecular Weight: 343.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S
Standard InChI: InChI=1S/C17H13NO3S2/c19-15(20)7-8-18-16(21)14(23-17(18)22)10-11-5-6-12-3-1-2-4-13(12)9-11/h1-6,9-10H,7-8H2,(H,19,20)/b14-10+
Standard InChI Key: IVRBGZJDVLBNRM-GXDHUFHOSA-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: 343.43 | Molecular Weight (Monoisotopic): 343.0337 | AlogP: 3.52 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.16 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 0.61 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.68 | Np Likeness Score: -1.36 |
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):