| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960576
Max Phase: Preclinical
Molecular Formula: C13H15N3OS2
Molecular Weight: 293.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CCn1c(S)nc2sc3c(c2c1=O)CCN(C)C3
Standard InChI: InChI=1S/C13H15N3OS2/c1-3-5-16-12(17)10-8-4-6-15(2)7-9(8)19-11(10)14-13(16)18/h3H,1,4-7H2,2H3,(H,14,18)
Standard InChI Key: GCBOMIAEDMPPPB-UHFFFAOYSA-N
Associated Targets(non-human)
Biliverdin-producing heme oxygenase 120 Activities
Heme oxygenase 252 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 293.42 | Molecular Weight (Monoisotopic): 293.0657 | AlogP: 1.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.13 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.23 | CX Basic pKa: 7.04 | CX LogP: 2.21 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.52 | Np Likeness Score: -2.22 |
References
| 1. (2013) Heme oxygenase inhibitors, screening methods for heme oxygenase inhibitors and methods of use of heme oxygenase inhibitors for antimicrobial therapy, |
Source
Source(1):