| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1357641
Max Phase: Preclinical
Molecular Formula: C11H11N7O2S
Molecular Weight: 305.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1c(C)nc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12
Standard InChI: InChI=1S/C11H11N7O2S/c1-3-17-6(2)16-9(18(19)20)11(17)21-10-7-8(13-4-12-7)14-5-15-10/h4-5H,3H2,1-2H3,(H,12,13,14,15)
Standard InChI Key: JKJBIFMZIHSIKU-UHFFFAOYSA-N
Associated Targets(Human)
Hemoglobin beta chain 329 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: 305.32 | Molecular Weight (Monoisotopic): 305.0695 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 115.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.62 | CX Basic pKa: 2.16 | CX LogP: 1.65 | CX LogD: 1.63 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.44 | Np Likeness Score: -1.49 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):