| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA596586
Max Phase: Preclinical
Molecular Formula: C23H19N3O3S3
Molecular Weight: 481.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
Standard InChI: InChI=1S/C23H19N3O3S3/c1-2-31-18-10-8-15(9-11-18)21-16(13-26(24-21)17-6-4-3-5-7-17)12-19-22(29)25(14-20(27)28)23(30)32-19/h3-13H,2,14H2,1H3,(H,27,28)/b19-12+
Standard InChI Key: LRDWWFDWWWFJIH-XDHOZWIPSA-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: 481.62 | Molecular Weight (Monoisotopic): 481.0589 | AlogP: 4.94 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.43 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 1.29 | CX LogP: 5.44 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -2.21 |
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):