| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593127
Max Phase: Preclinical
Molecular Formula: C19H14N4O4S2
Molecular Weight: 426.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)Nc1cccc2nonc12
Standard InChI: InChI=1S/C19H14N4O4S2/c24-16(20-13-6-2-7-14-17(13)22-27-21-14)9-10-23-18(25)15(29-19(23)28)8-1-4-12-5-3-11-26-12/h1-8,11H,9-10H2,(H,20,24)/b4-1+,15-8+
Standard InChI Key: TVPSIKNFXCZGDK-HRVGAVMWSA-N
Associated Targets(Human)
Hypoxia-inducible factor 1-alpha inhibitor 79 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: 426.48 | Molecular Weight (Monoisotopic): 426.0456 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.47 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -2.25 |
References
| 1. Ko S, Lee MK, Shin D, Park H.. (2009) Structure-based virtual screening approach to the discovery of novel inhibitors of factor-inhibiting HIF-1: identification of new chelating groups for the active-site ferrous ion., 17 (22): [PMID:19822432] [10.1016/j.bmc.2009.09.034] |
Source
Source(1):