| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5282360
Max Phase: Preclinical
Molecular Formula: C21H16N6OS2
Molecular Weight: 432.53
Associated Items:
Representations
Canonical SMILES: O=C1/C(=N/Nc2nccs2)C(c2ccccc2)=NN1C1=NC(c2ccccc2)CS1
Standard InChI: InChI=1S/C21H16N6OS2/c28-19-18(24-25-20-22-11-12-29-20)17(15-9-5-2-6-10-15)26-27(19)21-23-16(13-30-21)14-7-3-1-4-8-14/h1-12,16H,13H2,(H,22,25)/b24-18+
Standard InChI Key: ATUISHMNSVOAKG-HKOYGPOVSA-N
Associated Targets(Human)
Apoptosis regulator BAX 73 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 432.53 | Molecular Weight (Monoisotopic): 432.0827 | AlogP: 4.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.31 | Molecular Species: ACID | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.28 | CX Basic pKa: 2.82 | CX LogP: 5.84 | CX LogD: 4.77 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.63 | Np Likeness Score: -1.02 |
References
| 1. Pogmore JP, Uehling D, Andrews DW.. (2021) Pharmacological Targeting of Executioner Proteins: Controlling Life and Death., 64 (9.0): [PMID:33939407] [10.1021/acs.jmedchem.0c02200] |
Source
Source(1):