| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA593602
Max Phase: Preclinical
Molecular Formula: C17H12ClNO4S2
Molecular Weight: 393.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
Standard InChI: InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9+
Standard InChI Key: YZLFZFALAZYTCI-NTEUORMPSA-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: 393.87 | Molecular Weight (Monoisotopic): 392.9896 | AlogP: 4.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.75 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.40 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: -1.71 |
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):