| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA603864
Max Phase: Preclinical
Molecular Formula: C21H16N4O2S
Molecular Weight: 388.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1OCc1cn2c(-c3ccc4ccccc4n3)nnc2s1
Standard InChI: InChI=1S/C21H16N4O2S/c1-26-18-8-4-5-9-19(18)27-13-15-12-25-20(23-24-21(25)28-15)17-11-10-14-6-2-3-7-16(14)22-17/h2-12H,13H2,1H3
Standard InChI Key: XWNYFASWMJVWLC-UHFFFAOYSA-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: 388.45 | Molecular Weight (Monoisotopic): 388.0994 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.54 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.01 | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 5 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.24 |
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):