| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266955
Max Phase: Preclinical
Molecular Formula: C21H21N5O2S
Molecular Weight: 407.50
Associated Items:
Representations
Canonical SMILES: CCOc1ccccc1N/N=C1/C(=O)N(C2=NC(c3ccccc3)CS2)N=C1C
Standard InChI: InChI=1S/C21H21N5O2S/c1-3-28-18-12-8-7-11-16(18)23-24-19-14(2)25-26(20(19)27)21-22-17(13-29-21)15-9-5-4-6-10-15/h4-12,17,23H,3,13H2,1-2H3/b24-19+
Standard InChI Key: AEJUFZZDEUKSGS-LYBHJNIJSA-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: 407.50 | Molecular Weight (Monoisotopic): 407.1416 | AlogP: 3.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.65 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.35 | CX Basic pKa: 1.94 | CX LogP: 5.27 | CX LogD: 4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.76 | Np Likeness Score: -1.00 |
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):